logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC04670793

 MMsINC code: MMs00775584
Type: Ionized
Formula: C23H30ClN2O3+
SMILES:   Clc1ccccc1C[NH2+]Cc1cc(OC)c(OCC(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C23H29ClN2O3/c1-28-22-13-17(14-25-15-18-7-5-6-10-20(18)24)11-12-21(22)29-16-23(27)26-19-8-3-2-4-9-19/h5-7,10-13,19,25H,2-4,8-9,14-16H2,1H3,(H,26,27)/p+1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=65.7818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.957 g/mol  logS: -5.34765  SlogP: 3.9727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641579  Sterimol/B1: 2.26532  Sterimol/B2: 2.29705  Sterimol/B3: 6.72909
  Sterimol/B4: 9.65072  Sterimol/L: 20.4545 
 
 Surface and Volume Properties
  Accessible surface: 764.393  Positive charged surface: 535.592  Negative charged surface: 228.801  Volume: 414
  Hydrophobic surface: 678.613  Hydrophilic surface: 85.78
 
 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
  search links for this molecule:  
   
Parent related molecule:


MMs00775583
CHEMBRIDGE-ZINC04670793