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IBS-ZINC01662275

 MMsINC code: MMs01771718
Type: Neutral
Formula: C12H30N2+2
SMILES:   [NH+](C(C(CC)C[NH+](C)C)CCC)(C)C
InChI:   InChI=1/C12H28N2/c1-7-9-12(14(5)6)11(8-2)10-13(3)4/h11-12H,7-10H2,1-6H3/p+2/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=50.7151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.386 g/mol  logS: -1.3005  SlogP: -0.5297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166527  Sterimol/B1: 3.47214  Sterimol/B2: 3.76375  Sterimol/B3: 3.81837
  Sterimol/B4: 6.30225  Sterimol/L: 13.491 
 
 Surface and Volume Properties
  Accessible surface: 473.372  Positive charged surface: 424.702  Negative charged surface: 48.6699  Volume: 256.75
  Hydrophobic surface: 346.166  Hydrophilic surface: 127.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01771719
IBS-ZINC01662275


MMs01771720
IBS-ZINC01662275