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PUBCHEM-ZINC00277475

 MMsINC code: MMs02649150
Type: Neutral
Formula: C17H23NO2
SMILES:   O(C)c1ccc2c(cccc2)c1CN(CCC)CCO
InChI:   InChI=1/C17H23NO2/c1-3-10-18(11-12-19)13-16-15-7-5-4-6-14(15)8-9-17(16)20-2/h4-9,19H,3,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.376 g/mol  logS: -3.51103  SlogP: 3.3191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260756  Sterimol/B1: 2.36944  Sterimol/B2: 4.47149  Sterimol/B3: 5.69326
  Sterimol/B4: 7.1019  Sterimol/L: 11.8503 
 
 Surface and Volume Properties
  Accessible surface: 517.018  Positive charged surface: 373.446  Negative charged surface: 134.87  Volume: 289.5
  Hydrophobic surface: 447.574  Hydrophilic surface: 69.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02649151
PUBCHEM-ZINC00277475