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CHEMBRIDGE-ZINC04657539

 MMsINC code: MMs00774863
Type: Neutral
Formula: C17H21NO
SMILES:   OCC(NCc1ccc(cc1)-c1ccccc1)CC
InChI:   InChI=1/C17H21NO/c1-2-17(13-19)18-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,17-19H,2,12-13H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.8782  SlogP: 3.4805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431083  Sterimol/B1: 2.04704  Sterimol/B2: 2.5644  Sterimol/B3: 4.15373
  Sterimol/B4: 6.49214  Sterimol/L: 16.3958 
 
 Surface and Volume Properties
  Accessible surface: 534.624  Positive charged surface: 335.986  Negative charged surface: 188.392  Volume: 276.5
  Hydrophobic surface: 455.777  Hydrophilic surface: 78.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00774864
CHEMBRIDGE-ZINC04657539