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NCID-ZINC01601381

 MMsINC code: MMs02254313
Type: Tautomer
Formula: C10H26N2+2
SMILES:   [NH2+](C(C([NH2+]CCC)C)C)CCC
InChI:   InChI=1/C10H24N2/c1-5-7-11-9(3)10(4)12-8-6-2/h9-12H,5-8H2,1-4H3/p+2/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.332 g/mol  logS: -0.78802  SlogP: -0.2898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049087  Sterimol/B1: 2.72753  Sterimol/B2: 3.18658  Sterimol/B3: 3.92229
  Sterimol/B4: 3.97962  Sterimol/L: 15.9817 
 
 Surface and Volume Properties
  Accessible surface: 464.989  Positive charged surface: 373.975  Negative charged surface: 91.0138  Volume: 220.625
  Hydrophobic surface: 348.282  Hydrophilic surface: 116.707
 
 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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Parent related molecule:


MMs02254312
NCID-ZINC01601381