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PUBCHEM-ZINC05846103

 MMsINC code: MMs03413669
Type: Neutral
Formula: C14H22N2O
SMILES:   OCC(NCc1cc2CCCNc2cc1)CC
InChI:   InChI=1/C14H22N2O/c1-2-13(10-17)16-9-11-5-6-14-12(8-11)4-3-7-15-14/h5-6,8,13,15-17H,2-4,7,9-10H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -1.63392  SlogP: 2.17157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669552  Sterimol/B1: 2.4891  Sterimol/B2: 2.70176  Sterimol/B3: 4.19419
  Sterimol/B4: 6.45976  Sterimol/L: 14.3877 
 
 Surface and Volume Properties
  Accessible surface: 492.548  Positive charged surface: 388.35  Negative charged surface: 104.198  Volume: 253.5
  Hydrophobic surface: 376.671  Hydrophilic surface: 115.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03413670
PUBCHEM-ZINC05846103