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PUBCHEM-ZINC05701649

 MMsINC code: MMs03353589
Type: Neutral
Formula: C15H17NO
SMILES:   O(Cc1ccc(cc1)-c1cc(ccc1)CN)C
InChI:   InChI=1/C15H17NO/c1-17-11-12-5-7-14(8-6-12)15-4-2-3-13(9-15)10-16/h2-9H,10-11,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.307 g/mol  logS: -3.59238  SlogP: 3.4915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263959  Sterimol/B1: 2.50086  Sterimol/B2: 3.27782  Sterimol/B3: 3.5315
  Sterimol/B4: 5.26363  Sterimol/L: 15.3155 
 
 Surface and Volume Properties
  Accessible surface: 490.977  Positive charged surface: 329.646  Negative charged surface: 150.546  Volume: 242.5
  Hydrophobic surface: 401.773  Hydrophilic surface: 89.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03353590
PUBCHEM-ZINC05701649