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COMGENEX-ZINC06775270

 MMsINC code: MMs01207401
Type: Neutral
Formula: C25H24N4O
SMILES:   O=C(NC(C)c1ccccc1)CCNc1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C25H24N4O/c1-18(19-10-4-2-5-11-19)27-23(30)16-17-26-25-21-14-8-9-15-22(21)28-24(29-25)20-12-6-3-7-13-20/h2-15,18H,16-17H2,1H3,(H,27,30)(H,26,28,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -7.0774  SlogP: 5.0717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025691  Sterimol/B1: 2.10133  Sterimol/B2: 5.37132  Sterimol/B3: 5.66495
  Sterimol/B4: 8.38581  Sterimol/L: 19.5581 
 
 Surface and Volume Properties
  Accessible surface: 737.791  Positive charged surface: 424.443  Negative charged surface: 301.41  Volume: 397.625
  Hydrophobic surface: 636.416  Hydrophilic surface: 101.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.