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COMGENEX-ZINC04782029

 MMsINC code: MMs01160532
Type: Ionized
Formula: C25H30N3O+
SMILES:   O=C(NCC[NH+]1CCCCC1)c1cc(n(c1C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H29N3O/c1-20-23(25(29)26-15-18-27-16-9-4-10-17-27)19-24(21-11-5-2-6-12-21)28(20)22-13-7-3-8-14-22/h2-3,5-8,11-14,19H,4,9-10,15-18H2,1H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.535 g/mol  logS: -5.02832  SlogP: 3.25132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047687  Sterimol/B1: 2.36032  Sterimol/B2: 2.84683  Sterimol/B3: 5.11754
  Sterimol/B4: 8.80867  Sterimol/L: 19.5687 
 
 Surface and Volume Properties
  Accessible surface: 712.717  Positive charged surface: 499.465  Negative charged surface: 213.252  Volume: 412.125
  Hydrophobic surface: 645.848  Hydrophilic surface: 66.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01160531
COMGENEX-ZINC04782029