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ENAMINE-ZINC03407838

 MMsINC code: MMs01423877
Type: Tautomer
Formula: C14H23N4+3
SMILES:   [nH+]1c2n(C=CC(=C2)C)c(C[NH+]2CC[NH2+]CC2)c1C
InChI:   InChI=1/C14H20N4/c1-11-3-6-18-13(12(2)16-14(18)9-11)10-17-7-4-15-5-8-17/h3,6,9,15H,4-5,7-8,10H2,1-2H3/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.366 g/mol  logS: -1.12649  SlogP: -1.27348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965956  Sterimol/B1: 2.41522  Sterimol/B2: 3.49196  Sterimol/B3: 3.61597
  Sterimol/B4: 7.40499  Sterimol/L: 14.3526 
 
 Surface and Volume Properties
  Accessible surface: 497.152  Positive charged surface: 413.088  Negative charged surface: 84.0648  Volume: 266.375
  Hydrophobic surface: 380.057  Hydrophilic surface: 117.095
 
 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:


MMs01423876
ENAMINE-ZINC03407838