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ASINEX-ZINC03882655

 MMsINC code: MMs00291730
Type: Ionized
Formula: C12H27N3+2
SMILES:   [NH2+]1CCCCC1CC[NH+]1CCN(CC1)C
InChI:   InChI=1/C12H25N3/c1-14-8-10-15(11-9-14)7-5-12-4-2-3-6-13-12/h12-13H,2-11H2,1H3/p+2/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.369 g/mol  logS: -0.20924  SlogP: -1.6773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782585  Sterimol/B1: 2.96444  Sterimol/B2: 3.33799  Sterimol/B3: 3.82795
  Sterimol/B4: 3.93293  Sterimol/L: 15.5536 
 
 Surface and Volume Properties
  Accessible surface: 480.154  Positive charged surface: 453.699  Negative charged surface: 26.4546  Volume: 246.25
  Hydrophobic surface: 420.661  Hydrophilic surface: 59.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs00291728
ASINEX-ZINC03882655