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PUBCHEM-ZINC05231343

 MMsINC code: MMs03226274
Type: Neutral
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)=62.4597 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: 0.18685  Sterimol/B1: 2.66364  Sterimol/B2: 2.99156  Sterimol/B3: 5.21847
  Sterimol/B4: 7.12346  Sterimol/L: 12.8609 
 
 Surface and Volume Properties
  Accessible surface: 480.483  Positive charged surface: 270.485  Negative charged surface: 209.997  Volume: 264.75
  Hydrophobic surface: 333.968  Hydrophilic surface: 146.515
 
 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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Ions/Tautomers related molecules


MMs03226275
PUBCHEM-ZINC05231343