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


PUBCHEM-ZINC06351095

 MMsINC code: MMs03681086
Type: Neutral
Formula: C19H21ClN2O2
SMILES:   Clc1cc(ccc1)C(N1CCCC1C(O)=O)c1ncc(cc1)CC
InChI:   InChI=1/C19H21ClN2O2/c1-2-13-8-9-16(21-12-13)18(14-5-3-6-15(20)11-14)22-10-4-7-17(22)19(23)24/h3,5-6,8-9,11-12,17-18H,2,4,7,10H2,1H3,(H,23,24)/t17-,18-/m1/s1

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)=106.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.842 g/mol  logS: -3.87721  SlogP: 4.03127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13294  Sterimol/B1: 3.72802  Sterimol/B2: 5.24052  Sterimol/B3: 5.36519
  Sterimol/B4: 6.37417  Sterimol/L: 15.0978 
 
 Surface and Volume Properties
  Accessible surface: 579.616  Positive charged surface: 364.82  Negative charged surface: 214.796  Volume: 329
  Hydrophobic surface: 493.412  Hydrophilic surface: 86.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   

Ions/Tautomers related molecules


MMs03681087
PUBCHEM-ZINC06351095