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NCID-ZINC01672340

 MMsINC code: MMs02308414
Type: Neutral
Formula: C14H22N2O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C14H22N2O2/c1-18-12-14(17)11-15-7-9-16(10-8-15)13-5-3-2-4-6-13/h2-6,14,17H,7-12H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=138.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -1.29912  SlogP: 0.8159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038334  Sterimol/B1: 3.36833  Sterimol/B2: 3.41705  Sterimol/B3: 3.44784
  Sterimol/B4: 4.76536  Sterimol/L: 17.3024 
 
 Surface and Volume Properties
  Accessible surface: 509.056  Positive charged surface: 397.474  Negative charged surface: 111.582  Volume: 262.375
  Hydrophobic surface: 445.887  Hydrophilic surface: 63.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02308415
NCID-ZINC01672340