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NCID-ZINC01606232

 MMsINC code: MMs02258246
Type: Tautomer
Formula: C11H28N2+2
SMILES:   [NH2+](C([NH2+]CC(C)C)CC)CC(C)C
InChI:   InChI=1/C11H26N2/c1-6-11(12-7-9(2)3)13-8-10(4)5/h9-13H,6-8H2,1-5H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.08406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.359 g/mol  logS: -0.94685  SlogP: 0.1613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133483  Sterimol/B1: 2.55302  Sterimol/B2: 2.84403  Sterimol/B3: 4.03687
  Sterimol/B4: 7.58758  Sterimol/L: 12.5652 
 
 Surface and Volume Properties
  Accessible surface: 473.231  Positive charged surface: 373.423  Negative charged surface: 99.8081  Volume: 238.625
  Hydrophobic surface: 348.906  Hydrophilic surface: 124.325
 
 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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Parent related molecule:


MMs02258245
NCID-ZINC01606232