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CHEMDIV-ZINC02336346

 MMsINC code: MMs00874032
Type: Neutral
Formula: C14H20N2O2
SMILES:   O(CCn1c2c(nc1CCCO)cccc2)CC
InChI:   InChI=1/C14H20N2O2/c1-2-18-11-9-16-13-7-4-3-6-12(13)15-14(16)8-5-10-17/h3-4,6-7,17H,2,5,8-11H2,1H3

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Potential Energy
Epot(MMFF94)=31.9929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -2.03452  SlogP: 2.26407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838229  Sterimol/B1: 2.36126  Sterimol/B2: 3.01896  Sterimol/B3: 3.33659
  Sterimol/B4: 9.04  Sterimol/L: 13.6928 
 
 Surface and Volume Properties
  Accessible surface: 514.58  Positive charged surface: 370.207  Negative charged surface: 144.372  Volume: 257.75
  Hydrophobic surface: 407.589  Hydrophilic surface: 106.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.