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CHEMBRIDGE-ZINC05019959

 MMsINC code: MMs00827722
Type: Neutral
Formula: C22H18N4O3
SMILES:   o1cccc1C(=O)Nc1ccc(cc1)/C(=N/NC(=O)c1c2c([nH]c1)cccc2)/C
InChI:   InChI=1/C22H18N4O3/c1-14(25-26-21(27)18-13-23-19-6-3-2-5-17(18)19)15-8-10-16(11-9-15)24-22(28)20-7-4-12-29-20/h2-13,23H,1H3,(H,24,28)(H,26,27)/b25-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.411 g/mol  logS: -5.85577  SlogP: 4.1672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343377  Sterimol/B1: 1.969  Sterimol/B2: 3.4326  Sterimol/B3: 3.47033
  Sterimol/B4: 10.7903  Sterimol/L: 18.694 
 
 Surface and Volume Properties
  Accessible surface: 662.649  Positive charged surface: 346.988  Negative charged surface: 310.978  Volume: 361.5
  Hydrophobic surface: 507.616  Hydrophilic surface: 155.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.