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PUBCHEM-ZINC05231343

 MMsINC code: MMs03226275
Type: Tautomer
Formula: C16H18N2O
SMILES:   O=C1CC(C\C(=N/Cc2ccccc2)\C1C#N)(C)C
InChI:   InChI=1/C16H18N2O/c1-16(2)8-14(13(10-17)15(19)9-16)18-11-12-6-4-3-5-7-12/h3-7,13H,8-9,11H2,1-2H3/b18-14+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.333 g/mol  logS: -3.39465  SlogP: 3.42288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170243  Sterimol/B1: 2.26237  Sterimol/B2: 4.27971  Sterimol/B3: 4.30128
  Sterimol/B4: 6.69504  Sterimol/L: 13.3492 
 
 Surface and Volume Properties
  Accessible surface: 488.676  Positive charged surface: 272.056  Negative charged surface: 216.619  Volume: 263.875
  Hydrophobic surface: 338.622  Hydrophilic surface: 150.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03226274
PUBCHEM-ZINC05231343