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IBS-ZINC05216207

 MMsINC code: MMs01932068
Type: Neutral
Formula: C22H23ClN3O3+
SMILES:   Clc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C22H22ClN3O3/c1-28-17-9-10-18(20(12-17)29-2)24-21(27)14-25-13-19(26-11-3-4-22(25)26)15-5-7-16(23)8-6-15/h5-10,12-13H,3-4,11,14H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.897 g/mol  logS: -5.19685  SlogP: 4.23087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983678  Sterimol/B1: 2.20211  Sterimol/B2: 2.76276  Sterimol/B3: 5.84856
  Sterimol/B4: 8.63355  Sterimol/L: 18.4624 
 
 Surface and Volume Properties
  Accessible surface: 705.847  Positive charged surface: 489.535  Negative charged surface: 216.311  Volume: 386.125
  Hydrophobic surface: 622.141  Hydrophilic surface: 83.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: no related molecules available.