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CHEMBLOCK-ZINC00083215

 MMsINC code: MMs00495021
Type: Tautomer
Formula: C11H30N4+4
SMILES:   [NH2+]1CC[NH+](CC[NH+](CC[NH+](CC1)C)C)C
InChI:   InChI=1/C11H26N4/c1-13-6-4-12-5-7-14(2)9-11-15(3)10-8-13/h12H,4-11H2,1-3H3/p+4

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.389 g/mol  logS: 0.89757  SlogP: -5.8925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291973  Sterimol/B1: 2.22542  Sterimol/B2: 3.90577  Sterimol/B3: 4.83676
  Sterimol/B4: 5.92776  Sterimol/L: 11.0451 
 
 Surface and Volume Properties
  Accessible surface: 440.27  Positive charged surface: 440.27  Negative charged surface: 0  Volume: 259.75
  Hydrophobic surface: 282.035  Hydrophilic surface: 158.235
 
 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: 0
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Parent related molecule:


MMs00495020
CHEMBLOCK-ZINC00083215