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NCID-ZINC05541002

MMsINC code: MMs02471821

Type: Ionized
Formula: C27H38N8O8+2
SMILES:   O=C(NC(C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)N)C)C(NC(=O)C([N
H3+])CCCC[NH3+])Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C27H36N8O8/c1-16(25(37)32-22(24(30)36)14-17-5-9-19(10-6-17)34(40)41)31-27(39)23(33-26(38)21(29)4-2-3-13-28)15-18-7-11-20(12-8-18)35(42)43/h5-12,16,21-23H,2-4,13-15,28-29H2,1H3,(H2,30,36)(H,31,39)(H,32,37)(H,33,38)/p+2/t16-,21-,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=132.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 602.649 g/mol  logS: -5.89247  SlogP: -1.72956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134264  Sterimol/B1: 4.13689  Sterimol/B2: 6.37334  Sterimol/B3: 9.22987
  Sterimol/B4: 11.284  Sterimol/L: 18.395 
 
 Surface and Volume Properties
  Accessible surface: 972.252  Positive charged surface: 586.69  Negative charged surface: 385.562  Volume: 555.75
  Hydrophobic surface: 490.613  Hydrophilic surface: 481.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0

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Parent related molecule:


MMs02471820
NCID-ZINC05541002