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CHEMBRIDGE-ZINC04749671

 MMsINC code: MMs00783344
Type: Neutral
Formula: C24H21N3O3
SMILES:   O=C1N(CCCC(=O)Nc2ccc(Nc3ccccc3)cc2)C(=O)c2c1cccc2
InChI:   InChI=1/C24H21N3O3/c28-22(11-6-16-27-23(29)20-9-4-5-10-21(20)24(27)30)26-19-14-12-18(13-15-19)25-17-7-2-1-3-8-17/h1-5,7-10,12-15,25H,6,11,16H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -5.63517  SlogP: 4.4451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283314  Sterimol/B1: 3.83313  Sterimol/B2: 3.9339  Sterimol/B3: 4.1413
  Sterimol/B4: 4.34959  Sterimol/L: 22.9441 
 
 Surface and Volume Properties
  Accessible surface: 697.938  Positive charged surface: 411.259  Negative charged surface: 286.679  Volume: 382.75
  Hydrophobic surface: 561.279  Hydrophilic surface: 136.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.