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CHEMDIV-ZINC03029780

MMsINC code: MMs00905037

Type: Neutral
Formula: C16H16N2O
SMILES:   O=C1NC(C)=C(Cc2cc(ccc2)C)C(C)=C1C#N
InChI:   InChI=1/C16H16N2O/c1-10-5-4-6-13(7-10)8-14-11(2)15(9-17)16(19)18-12(14)3/h4-7H,8H2,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=74.4007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.317 g/mol  logS: -4.02674  SlogP: 2.78137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168829  Sterimol/B1: 2.77025  Sterimol/B2: 3.94618  Sterimol/B3: 4.64382
  Sterimol/B4: 5.80907  Sterimol/L: 12.9534 
 
 Surface and Volume Properties
  Accessible surface: 471.104  Positive charged surface: 264.24  Negative charged surface: 206.864  Volume: 256.375
  Hydrophobic surface: 333.765  Hydrophilic surface: 137.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.