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CHEMBRIDGE-ZINC00692674

 MMsINC code: MMs00640767
Type: Neutral
Formula: C24H22N4O2
SMILES:   O=C(Nc1ccc(cc1)-c1cnc(nc1)-c1ccc(NC(=O)C2CC2)cc1)C1CC1
InChI:   InChI=1/C24H22N4O2/c29-23(17-1-2-17)27-20-9-5-15(6-10-20)19-13-25-22(26-14-19)16-7-11-21(12-8-16)28-24(30)18-3-4-18/h5-14,17-18H,1-4H2,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -6.42168  SlogP: 4.5076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103329  Sterimol/B1: 2.425  Sterimol/B2: 3.0874  Sterimol/B3: 3.58695
  Sterimol/B4: 5.525  Sterimol/L: 24.9128 
 
 Surface and Volume Properties
  Accessible surface: 723.797  Positive charged surface: 443.34  Negative charged surface: 264.886  Volume: 390.875
  Hydrophobic surface: 533.701  Hydrophilic surface: 190.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.