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CHEMBRIDGE-ZINC04575231

 MMsINC code: MMs00772003
Type: Neutral
Formula: C14H19NO
SMILES:   O=C(\C(=C/c1ccccc1)\C)CCN(C)C
InChI:   InChI=1/C14H19NO/c1-12(14(16)9-10-15(2)3)11-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3/b12-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -1.99237  SlogP: 2.6107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0274347  Sterimol/B1: 2.15689  Sterimol/B2: 2.90206  Sterimol/B3: 3.69206
  Sterimol/B4: 4.90159  Sterimol/L: 15.9757 
 
 Surface and Volume Properties
  Accessible surface: 473.862  Positive charged surface: 333.926  Negative charged surface: 139.936  Volume: 240.375
  Hydrophobic surface: 439.543  Hydrophilic surface: 34.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00772004
CHEMBRIDGE-ZINC04575231