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ASINEX-ZINC04386665

 MMsINC code: MMs00331315
Type: Tautomer
Formula: C11H21N3+2
SMILES:   [nH+]1ccn(CCC2CC[NH2+]CC2)c1C
InChI:   InChI=1/C11H19N3/c1-10-13-7-9-14(10)8-4-11-2-5-12-6-3-11/h7,9,11-12H,2-6,8H2,1H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.31 g/mol  logS: -0.42404  SlogP: 0.24052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954593  Sterimol/B1: 1.9978  Sterimol/B2: 2.62191  Sterimol/B3: 4.11984
  Sterimol/B4: 5.83031  Sterimol/L: 13.2236 
 
 Surface and Volume Properties
  Accessible surface: 437.608  Positive charged surface: 401.022  Negative charged surface: 36.586  Volume: 218.875
  Hydrophobic surface: 295.481  Hydrophilic surface: 142.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs00331314
ASINEX-ZINC04386665