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NCID-ZINC01697620

 MMsINC code: MMs02328144
Type: Neutral
Formula: C15H19NO2
SMILES:   OCCN(Cc1cc2c(cc1)cccc2)CCO
InChI:   InChI=1/C15H19NO2/c17-9-7-16(8-10-18)12-13-5-6-14-3-1-2-4-15(14)11-13/h1-6,11,17-18H,7-10,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -2.72913  SlogP: 1.8928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15173  Sterimol/B1: 4.14224  Sterimol/B2: 4.2378  Sterimol/B3: 4.28047
  Sterimol/B4: 4.50846  Sterimol/L: 13.4702 
 
 Surface and Volume Properties
  Accessible surface: 482.873  Positive charged surface: 341.012  Negative charged surface: 131.595  Volume: 253.125
  Hydrophobic surface: 387.117  Hydrophilic surface: 95.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02328145
NCID-ZINC01697620