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CHEMBRIDGE-ZINC04738779

 MMsINC code: MMs00781502
Type: Neutral
Formula: C24H22N4O3
SMILES:   O=C1N(c2cc(ccc2)C)C(=O)N(Cc2ncccc2)C1CC(=O)Nc1ccccc1
InChI:   InChI=1/C24H22N4O3/c1-17-8-7-12-20(14-17)28-23(30)21(15-22(29)26-18-9-3-2-4-10-18)27(24(28)31)16-19-11-5-6-13-25-19/h2-14,21H,15-16H2,1H3,(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -4.76731  SlogP: 4.02262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912347  Sterimol/B1: 3.21399  Sterimol/B2: 3.23446  Sterimol/B3: 4.47058
  Sterimol/B4: 10.8786  Sterimol/L: 17.3652 
 
 Surface and Volume Properties
  Accessible surface: 700.638  Positive charged surface: 433.725  Negative charged surface: 266.913  Volume: 393
  Hydrophobic surface: 610.776  Hydrophilic surface: 89.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.