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IFLAB-ZINC02685013

 MMsINC code: MMs01993061
Type: Neutral
Formula: C14H24N4+2
SMILES:   [nH+]1c2c([nH]c1NCCC[NH+](CC)CC)cccc2
InChI:   InChI=1/C14H22N4/c1-3-18(4-2)11-7-10-15-14-16-12-8-5-6-9-13(12)17-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H2,15,16,17)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.72752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.374 g/mol  logS: -2.90808  SlogP: 0.7087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446944  Sterimol/B1: 2.26016  Sterimol/B2: 3.02988  Sterimol/B3: 4.05851
  Sterimol/B4: 6.0878  Sterimol/L: 17.0946 
 
 Surface and Volume Properties
  Accessible surface: 540.249  Positive charged surface: 412.722  Negative charged surface: 127.527  Volume: 275.375
  Hydrophobic surface: 389.255  Hydrophilic surface: 150.994
 
 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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Ions/Tautomers related molecules


MMs01993063
IFLAB-ZINC02685013


MMs01993062
IFLAB-ZINC02685013