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ENAMINE-ZINC00129301

 MMsINC code: MMs01224854
Type: Neutral
Formula: C13H15NO
SMILES:   Oc1ccc2c(cccc2)c1CN(C)C
InChI:   InChI=1/C13H15NO/c1-14(2)9-12-11-6-4-3-5-10(11)7-8-13(12)15/h3-8,15H,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.269 g/mol  logS: -2.77226  SlogP: 2.8734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799917  Sterimol/B1: 2.43731  Sterimol/B2: 3.99788  Sterimol/B3: 4.53378
  Sterimol/B4: 5.37237  Sterimol/L: 11.2672 
 
 Surface and Volume Properties
  Accessible surface: 404.916  Positive charged surface: 274.164  Negative charged surface: 120.954  Volume: 210
  Hydrophobic surface: 369.04  Hydrophilic surface: 35.876
 
 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


MMs01224855
ENAMINE-ZINC00129301