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PUBCHEM-ZINC06018619

 MMsINC code: MMs03494239
Type: Ionized
Formula: C17H22ClN4O2+
SMILES:   Clc1nnc(N2CC[NH+](CC2)Cc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C17H21ClN4O2/c1-23-14-4-3-13(11-15(14)24-2)12-21-7-9-22(10-8-21)17-6-5-16(18)19-20-17/h3-6,11H,7-10,12H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.842 g/mol  logS: -3.29478  SlogP: 1.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933341  Sterimol/B1: 2.30327  Sterimol/B2: 3.09683  Sterimol/B3: 5.53981
  Sterimol/B4: 6.47727  Sterimol/L: 19.5961 
 
 Surface and Volume Properties
  Accessible surface: 621.524  Positive charged surface: 433.441  Negative charged surface: 188.082  Volume: 333.375
  Hydrophobic surface: 523.453  Hydrophilic surface: 98.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs03494238
PUBCHEM-ZINC06018619