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PUBCHEM-ZINC06904636

 MMsINC code: MMs03895399
Type: Ionized
Formula: C10H22N4+2
SMILES:   [NH2+]1CC(N=NC2CCC[NH2+]C2)CCC1
InChI:   InChI=1/C10H20N4/c1-3-9(7-11-5-1)13-14-10-4-2-6-12-8-10/h9-12H,1-8H2/p+2/b14-13+/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.314 g/mol  logS: -0.21982  SlogP: -1.1098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496657  Sterimol/B1: 2.57173  Sterimol/B2: 2.61604  Sterimol/B3: 3.05936
  Sterimol/B4: 4.9248  Sterimol/L: 14.3405 
 
 Surface and Volume Properties
  Accessible surface: 447.56  Positive charged surface: 414.119  Negative charged surface: 33.4401  Volume: 215
  Hydrophobic surface: 335.7  Hydrophilic surface: 111.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03895398
PUBCHEM-ZINC06904636