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NCID-ZINC05179279

 MMsINC code: MMs02445692
Type: Ionized
Formula: C28H38N6O6+2
SMILES:   O1C=2C(=Nc3c1c(ccc3C(=O)NCC[NH+]1CCOCC1)C)C(C(=O)NCC[NH+]1CC
OCC1)=C(N)C(=O)C=2C
InChI:   InChI=1/C28H36N6O6/c1-17-3-4-19(27(36)30-5-7-33-9-13-38-14-10-33)22-25(17)40-26-18(2)24(35)21(29)20(23(26)32-22)28(37)31-6-8-34-11-15-39-16-12-34/h3-4H,5-16,29H2,1-2H3,(H,30,36)(H,31,37)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.648 g/mol  logS: -4.50991  SlogP: -2.79438  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0997644  Sterimol/B1: 2.67354  Sterimol/B2: 3.14655  Sterimol/B3: 5.97351
  Sterimol/B4: 12.6646  Sterimol/L: 18.4796 
 
 Surface and Volume Properties
  Accessible surface: 867.285  Positive charged surface: 698.723  Negative charged surface: 168.562  Volume: 526.75
  Hydrophobic surface: 650.802  Hydrophilic surface: 216.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02445691
NCID-ZINC05179279