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NCID-ZINC04978005

 MMsINC code: MMs02423367
Type: Tautomer
Formula: C10H28N4+4
SMILES:   [NH2+](CCC[NH3+])C\C=C/C[NH2+]CCC[NH3+]
InChI:   InChI=1/C10H24N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h1-2,13-14H,3-12H2/p+4/b2-1-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.362 g/mol  logS: 0.68106  SlogP: -4.0666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304645  Sterimol/B1: 3.23054  Sterimol/B2: 3.48867  Sterimol/B3: 3.61351
  Sterimol/B4: 4.62196  Sterimol/L: 18.3295 
 
 Surface and Volume Properties
  Accessible surface: 533.244  Positive charged surface: 504.051  Negative charged surface: 29.1932  Volume: 243.125
  Hydrophobic surface: 278.44  Hydrophilic surface: 254.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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:


MMs02423366
NCID-ZINC04978005