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IBS-ZINC05347921

 MMsINC code: MMs01942762
Type: Ionized
Formula: C20H23N4O3+
SMILES:   o1c2ncnc(NCC[NH+](CC)CC)c2c(c1-c1occc1)-c1occc1
InChI:   InChI=1/C20H22N4O3/c1-3-24(4-2)10-9-21-19-17-16(14-7-5-11-25-14)18(15-8-6-12-26-15)27-20(17)23-13-22-19/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,21,22,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.429 g/mol  logS: -7.08967  SlogP: 3.0794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537292  Sterimol/B1: 2.44859  Sterimol/B2: 5.15383  Sterimol/B3: 5.20742
  Sterimol/B4: 6.71592  Sterimol/L: 18.3994 
 
 Surface and Volume Properties
  Accessible surface: 649.94  Positive charged surface: 423.423  Negative charged surface: 221.543  Volume: 360
  Hydrophobic surface: 491.153  Hydrophilic surface: 158.787
 
 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:


MMs01942761
IBS-ZINC05347921