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PUBCHEM-ZINC05655452

 MMsINC code: MMs03338208
Type: Neutral
Formula: C14H22N2O
SMILES:   O=C(Nc1ncccc1C)C(CCCC)CC
InChI:   InChI=1/C14H22N2O/c1-4-6-9-12(5-2)14(17)16-13-11(3)8-7-10-15-13/h7-8,10,12H,4-6,9H2,1-3H3,(H,15,16,17)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.343 g/mol  logS: -3.27234  SlogP: 3.54492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979843  Sterimol/B1: 2.66882  Sterimol/B2: 3.82797  Sterimol/B3: 4.9254
  Sterimol/B4: 5.66979  Sterimol/L: 15.6901 
 
 Surface and Volume Properties
  Accessible surface: 506.443  Positive charged surface: 363.108  Negative charged surface: 143.335  Volume: 258.5
  Hydrophobic surface: 427.395  Hydrophilic surface: 79.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.