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NIH-ZINC06499025

 MMsINC code: MMs02538041
Type: Ionized
Formula: C26H34N3O6+
SMILES:   O(C)c1cc(ccc1)C\1N(CC[NH+](CC)CC)C(=O)C(=O)/C/1=C(\O)/c1c(C)
c([nH]c1C)C(OC)=O
InChI:   InChI=1/C26H33N3O6/c1-7-28(8-2)12-13-29-22(17-10-9-11-18(14-17)34-5)20(24(31)25(29)32)23(30)19-15(3)21(26(33)35-6)27-16(19)4/h9-11,14,22,27,30H,7-8,12-13H2,1-6H3/p+1/b23-20+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.573 g/mol  logS: -3.89263  SlogP: 1.86864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0665465  Sterimol/B1: 3.47848  Sterimol/B2: 4.57662  Sterimol/B3: 6.17777
  Sterimol/B4: 6.67196  Sterimol/L: 20.2078 
 
 Surface and Volume Properties
  Accessible surface: 775.656  Positive charged surface: 572.096  Negative charged surface: 203.561  Volume: 478.375
  Hydrophobic surface: 564.755  Hydrophilic surface: 210.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02538036
NIH-ZINC06499025