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NCID-ZINC01662281

 MMsINC code: MMs02299100
Type: Tautomer
Formula: C9H22N2
SMILES:   N(C(C(CC)CN)CCC)C
InChI:   InChI=1/C9H22N2/c1-4-6-9(11-3)8(5-2)7-10/h8-9,11H,4-7,10H2,1-3H3/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=36.3222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.289 g/mol  logS: -1.0118  SlogP: 1.3594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141731  Sterimol/B1: 2.74209  Sterimol/B2: 3.41662  Sterimol/B3: 3.47611
  Sterimol/B4: 5.58122  Sterimol/L: 12.0943 
 
 Surface and Volume Properties
  Accessible surface: 391.478  Positive charged surface: 327.452  Negative charged surface: 64.0262  Volume: 192.25
  Hydrophobic surface: 277.528  Hydrophilic surface: 113.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02299099
NCID-ZINC01662281