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ASINEX-ZINC05008174

 MMsINC code: MMs00435292
Type: Neutral
Formula: C14H20N2O2
SMILES:   O1c2c(OCC1CN1CCN(CC1)C)cccc2
InChI:   InChI=1/C14H20N2O2/c1-15-6-8-16(9-7-15)10-12-11-17-13-4-2-3-5-14(13)18-12/h2-5,12H,6-11H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -1.5791  SlogP: 1.0738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836442  Sterimol/B1: 3.2294  Sterimol/B2: 3.24394  Sterimol/B3: 3.96668
  Sterimol/B4: 5.94309  Sterimol/L: 15.125 
 
 Surface and Volume Properties
  Accessible surface: 491.781  Positive charged surface: 399.008  Negative charged surface: 92.773  Volume: 250.125
  Hydrophobic surface: 475.224  Hydrophilic surface: 16.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00435293
ASINEX-ZINC05008174