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PUBCHEM-ZINC03636773

 MMsINC code: MMs03030101
Type: Neutral
Formula: C14H22N2O
SMILES:   OCC(N1CCN(CC1)C)Cc1ccccc1
InChI:   InChI=1/C14H22N2O/c1-15-7-9-16(10-8-15)14(12-17)11-13-5-3-2-4-6-13/h2-6,14,17H,7-12H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -1.16199  SlogP: 0.83737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789176  Sterimol/B1: 3.16474  Sterimol/B2: 3.23699  Sterimol/B3: 3.46192
  Sterimol/B4: 5.09286  Sterimol/L: 15.1054 
 
 Surface and Volume Properties
  Accessible surface: 476.074  Positive charged surface: 377.256  Negative charged surface: 98.8181  Volume: 251.375
  Hydrophobic surface: 432.873  Hydrophilic surface: 43.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03030102
PUBCHEM-ZINC03636773