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PUBCHEM-ZINC05973462

 MMsINC code: MMs03469031
Type: Neutral
Formula: C14H24N2O
SMILES:   OC(CN(Cc1ccccc1)CCCC)CN
InChI:   InChI=1/C14H24N2O/c1-2-3-9-16(12-14(17)10-15)11-13-7-5-4-6-8-13/h4-8,14,17H,2-3,9-12,15H2,1H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.359 g/mol  logS: -1.78935  SlogP: 1.8747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1543  Sterimol/B1: 2.28754  Sterimol/B2: 2.80747  Sterimol/B3: 4.3447
  Sterimol/B4: 9.45141  Sterimol/L: 13.6547 
 
 Surface and Volume Properties
  Accessible surface: 511.053  Positive charged surface: 375.994  Negative charged surface: 135.059  Volume: 259.625
  Hydrophobic surface: 386.474  Hydrophilic surface: 124.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03469032
PUBCHEM-ZINC05973462