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PUBCHEM-ZINC06656330

 MMsINC code: MMs03836058
Type: Neutral
Formula: C14H22N2O2
SMILES:   O(CC)c1c(cccc1OC)CN1CCNCC1
InChI:   InChI=1/C14H22N2O2/c1-3-18-14-12(5-4-6-13(14)17-2)11-16-9-7-15-8-10-16/h4-6,15H,3,7-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -1.60008  SlogP: 1.7655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204798  Sterimol/B1: 2.20443  Sterimol/B2: 2.88288  Sterimol/B3: 4.81081
  Sterimol/B4: 8.59285  Sterimol/L: 13.3477 
 
 Surface and Volume Properties
  Accessible surface: 494.08  Positive charged surface: 407.482  Negative charged surface: 86.5983  Volume: 261
  Hydrophobic surface: 427.759  Hydrophilic surface: 66.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03836059
PUBCHEM-ZINC06656330