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CHEMDIV-ZINC04918830

 MMsINC code: MMs00967064
Type: Neutral
Formula: C24H25N5O
SMILES:   O=C(NCc1cccnc1)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C
InChI:   InChI=1/C24H25N5O/c1-16-21(11-12-22(30)26-15-19-8-7-13-25-14-19)17(2)27-24-23(16)18(3)28-29(24)20-9-5-4-6-10-20/h4-10,13-14H,11-12,15H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.498 g/mol  logS: -5.06437  SlogP: 4.25613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751506  Sterimol/B1: 3.07594  Sterimol/B2: 3.36782  Sterimol/B3: 5.24045
  Sterimol/B4: 7.65449  Sterimol/L: 20.1592 
 
 Surface and Volume Properties
  Accessible surface: 713.122  Positive charged surface: 451.955  Negative charged surface: 255.109  Volume: 397.25
  Hydrophobic surface: 633.522  Hydrophilic surface: 79.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.