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PUBCHEM-ZINC05721668

 MMsINC code: MMs03359258
Type: Neutral
Formula: C18H23NO
SMILES:   OC(CNC(CCc1ccccc1)C)c1ccccc1
InChI:   InChI=1/C18H23NO/c1-15(12-13-16-8-4-2-5-9-16)19-14-18(20)17-10-6-3-7-11-17/h2-11,15,18-20H,12-14H2,1H3/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.28119  SlogP: 3.42637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649745  Sterimol/B1: 2.07953  Sterimol/B2: 3.59395  Sterimol/B3: 3.76518
  Sterimol/B4: 7.04719  Sterimol/L: 17.8039 
 
 Surface and Volume Properties
  Accessible surface: 556.587  Positive charged surface: 339.088  Negative charged surface: 217.499  Volume: 294.875
  Hydrophobic surface: 494.441  Hydrophilic surface: 62.146
 
 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


MMs03359259
PUBCHEM-ZINC05721668