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PUBCHEM-ZINC06469655

 MMsINC code: MMs03751178
Type: Neutral
Formula: C22H20N4O2
SMILES:   O(C)c1ccc(cc1)-c1c(-c2ccc(NC(=O)C)cc2)c(C#N)c(nc1C)N
InChI:   InChI=1/C22H20N4O2/c1-13-20(15-6-10-18(28-3)11-7-15)21(19(12-23)22(24)25-13)16-4-8-17(9-5-16)26-14(2)27/h4-11H,1-3H3,(H2,24,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.428 g/mol  logS: -5.93579  SlogP: 4.1449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100135  Sterimol/B1: 3.15575  Sterimol/B2: 4.03879  Sterimol/B3: 7.01195
  Sterimol/B4: 7.69331  Sterimol/L: 15.6076 
 
 Surface and Volume Properties
  Accessible surface: 635.793  Positive charged surface: 428.709  Negative charged surface: 205.685  Volume: 359.625
  Hydrophobic surface: 437.222  Hydrophilic surface: 198.571
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.