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CHEMDIV-ZINC00182173

 MMsINC code: MMs00836361
Type: Neutral
Formula: C17H21NO2
SMILES:   O(C)c1cc(cc(OC)c1)CNCc1ccc(cc1)C
InChI:   InChI=1/C17H21NO2/c1-13-4-6-14(7-5-13)11-18-12-15-8-16(19-2)10-17(9-15)20-3/h4-10,18H,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.46796  SlogP: 3.83482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104946  Sterimol/B1: 2.12682  Sterimol/B2: 4.77648  Sterimol/B3: 4.81818
  Sterimol/B4: 5.98374  Sterimol/L: 16.3365 
 
 Surface and Volume Properties
  Accessible surface: 570.075  Positive charged surface: 411.033  Negative charged surface: 159.042  Volume: 288.125
  Hydrophobic surface: 523.821  Hydrophilic surface: 46.254
 
 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


MMs00836362
CHEMDIV-ZINC00182173