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NCID-ZINC01667036

 MMsINC code: MMs02303155
Type: Neutral
Formula: C18H23NO
SMILES:   OCC(NC(Cc1ccccc1)c1ccc(cc1)C)C
InChI:   InChI=1/C18H23NO/c1-14-8-10-17(11-9-14)18(19-15(2)13-20)12-16-6-4-3-5-7-16/h3-11,15,18-20H,12-13H2,1-2H3/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.55334  SlogP: 3.34469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139508  Sterimol/B1: 3.43067  Sterimol/B2: 3.58036  Sterimol/B3: 3.9377
  Sterimol/B4: 6.6322  Sterimol/L: 15.1514 
 
 Surface and Volume Properties
  Accessible surface: 541.014  Positive charged surface: 357.895  Negative charged surface: 183.119  Volume: 293.625
  Hydrophobic surface: 478.314  Hydrophilic surface: 62.7
 
 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


MMs02303156
NCID-ZINC01667036