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PUBCHEM-ZINC03680077

 MMsINC code: MMs03040721
Type: Neutral
Formula: C14H22N2O
SMILES:   OC(CN1CCNCC1)c1ccc(cc1C)C
InChI:   InChI=1/C14H22N2O/c1-11-3-4-13(12(2)9-11)14(17)10-16-7-5-15-6-8-16/h3-4,9,14-15,17H,5-8,10H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -1.91741  SlogP: 1.33754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665759  Sterimol/B1: 2.9721  Sterimol/B2: 3.52859  Sterimol/B3: 4.12103
  Sterimol/B4: 4.55746  Sterimol/L: 14.8984 
 
 Surface and Volume Properties
  Accessible surface: 479.831  Positive charged surface: 355.288  Negative charged surface: 124.543  Volume: 251.125
  Hydrophobic surface: 410.378  Hydrophilic surface: 69.453
 
 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


MMs03040722
PUBCHEM-ZINC03680077