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IBS-ZINC05347074

 MMsINC code: MMs01942317
Type: Ionized
Formula: C18H19N4O3+
SMILES:   o1c2ncnc(NCC[NH+](C)C)c2c(c1-c1occc1)-c1occc1
InChI:   InChI=1/C18H18N4O3/c1-22(2)8-7-19-17-15-14(12-5-3-9-23-12)16(13-6-4-10-24-13)25-18(15)21-11-20-17/h3-6,9-11H,7-8H2,1-2H3,(H,19,20,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.375 g/mol  logS: -6.43525  SlogP: 2.2992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260929  Sterimol/B1: 2.36462  Sterimol/B2: 3.79309  Sterimol/B3: 4.30845
  Sterimol/B4: 7.86053  Sterimol/L: 17.5747 
 
 Surface and Volume Properties
  Accessible surface: 599.579  Positive charged surface: 418.113  Negative charged surface: 175.218  Volume: 322.875
  Hydrophobic surface: 441.588  Hydrophilic surface: 157.991
 
 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:


MMs01942316
IBS-ZINC05347074