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COMGENEX-ZINC06838514

 MMsINC code: MMs01216508
Type: Neutral
Formula: C26H30N4O
SMILES:   O=C(N1CCN(CC1)c1nc(nc(C)c1C)-c1cc(ccc1)C)c1ccc(cc1)CC
InChI:   InChI=1/C26H30N4O/c1-5-21-9-11-22(12-10-21)26(31)30-15-13-29(14-16-30)25-19(3)20(4)27-24(28-25)23-8-6-7-18(2)17-23/h6-12,17H,5,13-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.553 g/mol  logS: -7.13231  SlogP: 4.59363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943659  Sterimol/B1: 2.14277  Sterimol/B2: 3.81849  Sterimol/B3: 7.01556
  Sterimol/B4: 8.68918  Sterimol/L: 18.8095 
 
 Surface and Volume Properties
  Accessible surface: 742.092  Positive charged surface: 487.939  Negative charged surface: 249.233  Volume: 426.5
  Hydrophobic surface: 658.492  Hydrophilic surface: 83.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.