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COMGENEX-ZINC04892295

 MMsINC code: MMs01166406
Type: Neutral
Formula: C25H23N3O2
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)c1cc2c(cc1)cccc2)-c1cc(ccc1)C
InChI:   InChI=1/C25H23N3O2/c1-17-7-6-10-20(15-17)23-26-24(30-27-23)22-11-4-5-14-28(22)25(29)21-13-12-18-8-2-3-9-19(18)16-21/h2-3,6-10,12-13,15-16,22H,4-5,11,14H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=162.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -8.09772  SlogP: 5.66112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621554  Sterimol/B1: 2.46489  Sterimol/B2: 4.59088  Sterimol/B3: 5.79346
  Sterimol/B4: 9.14977  Sterimol/L: 17.9417 
 
 Surface and Volume Properties
  Accessible surface: 671.126  Positive charged surface: 398.495  Negative charged surface: 262.87  Volume: 383.25
  Hydrophobic surface: 620.684  Hydrophilic surface: 50.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.