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PUBCHEM-ZINC05852068

 MMsINC code: MMs03417383
Type: Neutral
Formula: C11H22N2
SMILES:   NCC1N(CC2C1CCCC2)CC
InChI:   InChI=1/C11H22N2/c1-2-13-8-9-5-3-4-6-10(9)11(13)7-12/h9-11H,2-8,12H2,1H3/t9-,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=35.0833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -1.39132  SlogP: 1.4556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149679  Sterimol/B1: 2.52428  Sterimol/B2: 2.99835  Sterimol/B3: 3.09997
  Sterimol/B4: 6.19326  Sterimol/L: 11.4904 
 
 Surface and Volume Properties
  Accessible surface: 401.008  Positive charged surface: 336.964  Negative charged surface: 64.0445  Volume: 207.625
  Hydrophobic surface: 323.115  Hydrophilic surface: 77.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03417384
PUBCHEM-ZINC05852068