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NCID-ZINC01653231

 MMsINC code: MMs02292297
Type: Tautomer
Formula: C11H25ClN2
SMILES:   ClC(CN(CC)CC)CN(CC)CC
InChI:   InChI=1/C11H25ClN2/c1-5-13(6-2)9-11(12)10-14(7-3)8-4/h11H,5-10H2,1-4H3

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Potential Energy
Epot(MMFF94)=49.6881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.788 g/mol  logS: -1.46044  SlogP: 2.6973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938727  Sterimol/B1: 2.96858  Sterimol/B2: 3.31502  Sterimol/B3: 4.33673
  Sterimol/B4: 5.36264  Sterimol/L: 13.2337 
 
 Surface and Volume Properties
  Accessible surface: 475.633  Positive charged surface: 344.333  Negative charged surface: 131.3  Volume: 246.25
  Hydrophobic surface: 344.333  Hydrophilic surface: 131.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02292296
NCID-ZINC01653231