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IBS-ZINC05347028

 MMsINC code: MMs01942287
Type: Ionized
Formula: C14H23N4O+
SMILES:   o1c2ncnc(NCC[NH+](CC)CC)c2c(C)c1C
InChI:   InChI=1/C14H22N4O/c1-5-18(6-2)8-7-15-13-12-10(3)11(4)19-14(12)17-9-16-13/h9H,5-8H2,1-4H3,(H,15,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.365 g/mol  logS: -3.60707  SlogP: 1.17624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682028  Sterimol/B1: 2.62105  Sterimol/B2: 4.01526  Sterimol/B3: 4.73031
  Sterimol/B4: 5.57693  Sterimol/L: 15.8615 
 
 Surface and Volume Properties
  Accessible surface: 543.47  Positive charged surface: 402.146  Negative charged surface: 135.563  Volume: 278.75
  Hydrophobic surface: 387.545  Hydrophilic surface: 155.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01942286
IBS-ZINC05347028