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OAKWOOD-ZINC04298632

 MMsINC code: MMs02552287
Type: Neutral
Formula: C11H20N2O
SMILES:   O=C(N1CCC(CC1)C)C1NCCC1
InChI:   InChI=1/C11H20N2O/c1-9-4-7-13(8-5-9)11(14)10-3-2-6-12-10/h9-10,12H,2-8H2,1H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=39.0621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.294 g/mol  logS: -1.24581  SlogP: 0.9969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109496  Sterimol/B1: 2.96362  Sterimol/B2: 2.98782  Sterimol/B3: 3.68568
  Sterimol/B4: 4.84491  Sterimol/L: 13.1951 
 
 Surface and Volume Properties
  Accessible surface: 422.825  Positive charged surface: 341.902  Negative charged surface: 80.9229  Volume: 209.25
  Hydrophobic surface: 345.502  Hydrophilic surface: 77.323
 
 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


MMs02552288
OAKWOOD-ZINC04298632