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PUBCHEM-ZINC03635686

 MMsINC code: MMs03029675
Type: Neutral
Formula: C14H19NO
SMILES:   Oc1ccc(cc1)C(CC=C)(CC=C)CN
InChI:   InChI=1/C14H19NO/c1-3-9-14(11-15,10-4-2)12-5-7-13(16)8-6-12/h3-8,16H,1-2,9-11,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -2.50854  SlogP: 2.7409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274702  Sterimol/B1: 2.13816  Sterimol/B2: 3.81936  Sterimol/B3: 3.86319
  Sterimol/B4: 7.53669  Sterimol/L: 12.9529 
 
 Surface and Volume Properties
  Accessible surface: 442.882  Positive charged surface: 290.726  Negative charged surface: 152.156  Volume: 237
  Hydrophobic surface: 266.573  Hydrophilic surface: 176.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03029676
PUBCHEM-ZINC03635686