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ENAMINE-ZINC03320368

 MMsINC code: MMs01369894
Type: Neutral
Formula: C14H15N3O2
SMILES:   O=C(N1CCN(CC1)C(=O)C)c1ccc(cc1)C#N
InChI:   InChI=1/C14H15N3O2/c1-11(18)16-6-8-17(9-7-16)14(19)13-4-2-12(10-15)3-5-13/h2-5H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -1.99873  SlogP: 0.862584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788377  Sterimol/B1: 2.1139  Sterimol/B2: 2.82669  Sterimol/B3: 3.52189
  Sterimol/B4: 6.62064  Sterimol/L: 15.079 
 
 Surface and Volume Properties
  Accessible surface: 480.819  Positive charged surface: 300.933  Negative charged surface: 179.886  Volume: 247.375
  Hydrophobic surface: 330.969  Hydrophilic surface: 149.85
 
 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.