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PUBCHEM-ZINC03634807

 MMsINC code: MMs03029115
Type: Neutral
Formula: C18H23NO
SMILES:   OC(C(CNCC)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H23NO/c1-3-19-14-15(2)18(20,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,15,19-20H,3,14H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.42149  SlogP: 3.4796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196707  Sterimol/B1: 3.32278  Sterimol/B2: 3.50252  Sterimol/B3: 4.44753
  Sterimol/B4: 7.56696  Sterimol/L: 14.5837 
 
 Surface and Volume Properties
  Accessible surface: 531.454  Positive charged surface: 341.058  Negative charged surface: 190.396  Volume: 292
  Hydrophobic surface: 461.319  Hydrophilic surface: 70.135
 
 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


MMs03029116
PUBCHEM-ZINC03634807