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CHEMDIV-ZINC06839425

 MMsINC code: MMs01045341
Type: Neutral
Formula: C19H17N3O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)N(CCC#N)c1ccccc1
InChI:   InChI=1/C19H17N3O2/c1-14-8-9-18-16(12-14)17(21-24-18)13-19(23)22(11-5-10-20)15-6-3-2-4-7-15/h2-4,6-9,12H,5,11,13H2,1H3

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Potential Energy
Epot(MMFF94)=83.6361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -4.68951  SlogP: 3.62557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193533  Sterimol/B1: 2.07926  Sterimol/B2: 4.16682  Sterimol/B3: 7.13317
  Sterimol/B4: 7.28952  Sterimol/L: 14.7885 
 
 Surface and Volume Properties
  Accessible surface: 579.508  Positive charged surface: 314.497  Negative charged surface: 261.377  Volume: 314.75
  Hydrophobic surface: 451.186  Hydrophilic surface: 128.322
 
 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.