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CHEMBRIDGE-ZINC01067988

 MMsINC code: MMs00657469
Type: Neutral
Formula: C24H24N4O3
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)Nc1cc2nn(nc2cc1C)-c1ccc(cc1)CC
InChI:   InChI=1/C24H24N4O3/c1-5-16-6-8-18(9-7-16)28-26-22-10-15(2)21(14-23(22)27-28)25-24(29)17-11-19(30-3)13-20(12-17)31-4/h6-14H,5H2,1-4H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=136.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -6.09489  SlogP: 4.56079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143339  Sterimol/B1: 2.09838  Sterimol/B2: 3.92281  Sterimol/B3: 4.4426
  Sterimol/B4: 7.40848  Sterimol/L: 22.4845 
 
 Surface and Volume Properties
  Accessible surface: 733.383  Positive charged surface: 474.886  Negative charged surface: 258.496  Volume: 401.5
  Hydrophobic surface: 612.902  Hydrophilic surface: 120.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.