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CHEMDIV-ZINC07004123

 MMsINC code: MMs01070300
Type: Neutral
Formula: C25H24N4O
SMILES:   O=C(Nc1cc(C)c(cc1)C)c1c2c(nc(c1)C1CC1)n(nc2C)-c1ccccc1
InChI:   InChI=1/C25H24N4O/c1-15-9-12-19(13-16(15)2)26-25(30)21-14-22(18-10-11-18)27-24-23(21)17(3)28-29(24)20-7-5-4-6-8-20/h4-9,12-14,18H,10-11H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -7.2105  SlogP: 5.47546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534629  Sterimol/B1: 3.34511  Sterimol/B2: 4.26022  Sterimol/B3: 4.51403
  Sterimol/B4: 8.00705  Sterimol/L: 19.6948 
 
 Surface and Volume Properties
  Accessible surface: 708.183  Positive charged surface: 420.88  Negative charged surface: 282.179  Volume: 396.875
  Hydrophobic surface: 627.672  Hydrophilic surface: 80.511
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.