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OAKWOOD-ZINC04298939

 MMsINC code: MMs02552525
Type: Neutral
Formula: C9H24N2+2
SMILES:   [NH+](C(C)C)(C(C)C)CC([NH3+])C
InChI:   InChI=1/C9H22N2/c1-7(2)11(8(3)4)6-9(5)10/h7-9H,6,10H2,1-5H3/p+2/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=61.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.305 g/mol  logS: -0.76706  SlogP: -0.6815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.396361  Sterimol/B1: 2.30909  Sterimol/B2: 2.86781  Sterimol/B3: 5.08639
  Sterimol/B4: 5.93867  Sterimol/L: 9.92136 
 
 Surface and Volume Properties
  Accessible surface: 397.246  Positive charged surface: 310.996  Negative charged surface: 86.2507  Volume: 203.625
  Hydrophobic surface: 254.268  Hydrophilic surface: 142.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02552526
OAKWOOD-ZINC04298939