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COMGENEX-ZINC06677024

 MMsINC code: MMs01179437
Type: Neutral
Formula: C26H24N4O
SMILES:   O=C(N(Cc1cccnc1)Cc1nc([nH]c1)-c1ccccc1)C1CC1c1ccccc1
InChI:   InChI=1/C26H24N4O/c31-26(24-14-23(24)20-9-3-1-4-10-20)30(17-19-8-7-13-27-15-19)18-22-16-28-25(29-22)21-11-5-2-6-12-21/h1-13,15-16,23-24H,14,17-18H2,(H,28,29)/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.505 g/mol  logS: -5.1886  SlogP: 5.337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959748  Sterimol/B1: 3.42917  Sterimol/B2: 4.73682  Sterimol/B3: 6.98161
  Sterimol/B4: 7.43298  Sterimol/L: 15.9983 
 
 Surface and Volume Properties
  Accessible surface: 690.432  Positive charged surface: 438.499  Negative charged surface: 251.933  Volume: 408.625
  Hydrophobic surface: 604.926  Hydrophilic surface: 85.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.