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NCID-ZINC01669251

 MMsINC code: MMs02305375
Type: Neutral
Formula: C12H28N2+2
SMILES:   [NH+]1(CCC[NH+](C)C1CCCCCC)C
InChI:   InChI=1/C12H26N2/c1-4-5-6-7-9-12-13(2)10-8-11-14(12)3/h12H,4-11H2,1-3H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.9177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: -2.15874  SlogP: -0.284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113153  Sterimol/B1: 2.90078  Sterimol/B2: 4.2577  Sterimol/B3: 4.83783
  Sterimol/B4: 4.83987  Sterimol/L: 14.4354 
 
 Surface and Volume Properties
  Accessible surface: 474.722  Positive charged surface: 425.889  Negative charged surface: 48.8331  Volume: 243
  Hydrophobic surface: 390.85  Hydrophilic surface: 83.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02305376
NCID-ZINC01669251