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NCID-ZINC01667125

 MMsINC code: MMs02303286
Type: Neutral
Formula: C17H21NO
SMILES:   OCC(NC(Cc1ccccc1)c1ccccc1)C
InChI:   InChI=1/C17H21NO/c1-14(13-19)18-17(16-10-6-3-7-11-16)12-15-8-4-2-5-9-15/h2-11,14,17-19H,12-13H2,1H3/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.07942  SlogP: 3.03627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161147  Sterimol/B1: 2.42785  Sterimol/B2: 3.72311  Sterimol/B3: 4.50399
  Sterimol/B4: 6.29738  Sterimol/L: 14.1968 
 
 Surface and Volume Properties
  Accessible surface: 507.641  Positive charged surface: 330.746  Negative charged surface: 176.895  Volume: 277
  Hydrophobic surface: 443.538  Hydrophilic surface: 64.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02303287
NCID-ZINC01667125