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ENAMINE-ZINC06552867

 MMsINC code: MMs01672683
Type: Neutral
Formula: C19H17N3O3
SMILES:   o1nc(-n2c(C)c(cc2C)C(=O)COc2ccccc2C#N)cc1C
InChI:   InChI=1/C19H17N3O3/c1-12-8-16(14(3)22(12)19-9-13(2)25-21-19)17(23)11-24-18-7-5-4-6-15(18)10-20/h4-9H,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.363 g/mol  logS: -3.94431  SlogP: 3.52394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133217  Sterimol/B1: 2.26692  Sterimol/B2: 2.68891  Sterimol/B3: 3.17679
  Sterimol/B4: 8.01763  Sterimol/L: 19.1281 
 
 Surface and Volume Properties
  Accessible surface: 605.541  Positive charged surface: 324.189  Negative charged surface: 281.353  Volume: 322.875
  Hydrophobic surface: 466.991  Hydrophilic surface: 138.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.