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COMGENEX-ZINC06766373

MMsINC code: MMs01201853

Type: Neutral
Formula: C25H32N4O
SMILES:   O=C(NCC(C)C)CCN(CCc1ccccc1)c1nc(nc2c1cccc2)CC
InChI:   InChI=1/C25H32N4O/c1-4-23-27-22-13-9-8-12-21(22)25(28-23)29(16-14-20-10-6-5-7-11-20)17-15-24(30)26-18-19(2)3/h5-13,19H,4,14-18H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.558 g/mol  logS: -5.18176  SlogP: 4.40354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184701  Sterimol/B1: 2.42868  Sterimol/B2: 2.44236  Sterimol/B3: 9.12243
  Sterimol/B4: 10.0657  Sterimol/L: 19.1619 
 
 Surface and Volume Properties
  Accessible surface: 755.878  Positive charged surface: 505.9  Negative charged surface: 249.978  Volume: 424.5
  Hydrophobic surface: 624.497  Hydrophilic surface: 131.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.