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IBS-ZINC05556891

MMsINC code: MMs01955658

Type: Ionized
Formula: C21H22ClN2O3+
SMILES:   Clc1cc2c(OC(=O)C=C2CN2CC[NH+](CC2)Cc2ccccc2)cc1O
InChI:   InChI=1/C21H21ClN2O3/c22-18-11-17-16(10-21(26)27-20(17)12-19(18)25)14-24-8-6-23(7-9-24)13-15-4-2-1-3-5-15/h1-5,10-12,25H,6-9,13-14H2/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.871 g/mol  logS: -4.84106  SlogP: 2.0151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101456  Sterimol/B1: 2.3376  Sterimol/B2: 4.78273  Sterimol/B3: 5.4089
  Sterimol/B4: 6.43665  Sterimol/L: 18.1803 
 
 Surface and Volume Properties
  Accessible surface: 645.271  Positive charged surface: 387.565  Negative charged surface: 257.706  Volume: 363.25
  Hydrophobic surface: 513.203  Hydrophilic surface: 132.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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MMs01955657
IBS-ZINC05556891