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ENAMINE-ZINC03361851

 MMsINC code: MMs01396336
Type: Neutral
Formula: C21H22N4O3
SMILES:   o1nc(C)c(CC(Cc2c(noc2C)C)(C(=O)Nc2ccccc2)C#N)c1C
InChI:   InChI=1/C21H22N4O3/c1-13-18(15(3)27-24-13)10-21(12-22,11-19-14(2)25-28-16(19)4)20(26)23-17-8-6-5-7-9-17/h5-9H,10-11H2,1-4H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -3.80038  SlogP: 3.8301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252411  Sterimol/B1: 2.56654  Sterimol/B2: 2.84923  Sterimol/B3: 6.71875
  Sterimol/B4: 7.65002  Sterimol/L: 15.1174 
 
 Surface and Volume Properties
  Accessible surface: 577.165  Positive charged surface: 291.375  Negative charged surface: 285.791  Volume: 358
  Hydrophobic surface: 485.696  Hydrophilic surface: 91.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.