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COMGENEX-ZINC05097415

 MMsINC code: MMs01175148
Type: Ionized
Formula: C27H32N3O2+
SMILES:   o1c2cc(n(c2cc1C)Cc1cc(ccc1)C)C(=O)N(Cc1ccccc1)CC[NH+](C)C
InChI:   InChI=1/C27H31N3O2/c1-20-9-8-12-23(15-20)19-30-24-16-21(2)32-26(24)17-25(30)27(31)29(14-13-28(3)4)18-22-10-6-5-7-11-22/h5-12,15-17H,13-14,18-19H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.572 g/mol  logS: -5.52591  SlogP: 4.21914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372066  Sterimol/B1: 2.20852  Sterimol/B2: 3.02761  Sterimol/B3: 8.48428
  Sterimol/B4: 9.07614  Sterimol/L: 16.4389 
 
 Surface and Volume Properties
  Accessible surface: 681.381  Positive charged surface: 470.966  Negative charged surface: 210.415  Volume: 451.125
  Hydrophobic surface: 585.114  Hydrophilic surface: 96.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01175147
COMGENEX-ZINC05097415