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CHEMDIV-ZINC04165339

 MMsINC code: MMs00930241
Type: Neutral
Formula: C17H14N2O2
SMILES:   O=C1N(C(=O)C2C1C1CCC2C=C1)c1ccc(cc1)C#N
InChI:   InChI=1/C17H14N2O2/c18-9-10-1-7-13(8-2-10)19-16(20)14-11-3-4-12(6-5-11)15(14)17(19)21/h1-4,7-8,11-12,14-15H,5-6H2/t11-,12+,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.311 g/mol  logS: -3.22792  SlogP: 2.25988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716603  Sterimol/B1: 2.74351  Sterimol/B2: 3.36189  Sterimol/B3: 3.86764
  Sterimol/B4: 5.29357  Sterimol/L: 15.6261 
 
 Surface and Volume Properties
  Accessible surface: 476.195  Positive charged surface: 274.955  Negative charged surface: 201.24  Volume: 260.125
  Hydrophobic surface: 311.998  Hydrophilic surface: 164.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.