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


CHEMDIV-ZINC06870268

 MMsINC code: MMs01049868
Type: Neutral
Formula: C19H18ClN3O3
SMILES:   Clc1cc(ccc1)C(=O)NC=1NC(=O)CC(N=1)c1ccc(OCC)cc1
InChI:   InChI=1/C19H18ClN3O3/c1-2-26-15-8-6-12(7-9-15)16-11-17(24)22-19(21-16)23-18(25)13-4-3-5-14(20)10-13/h3-10,16H,2,11H2,1H3,(H2,21,22,23,24,25)/t16-/m0/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)=49.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.824 g/mol  logS: -5.15216  SlogP: 3.1812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444828  Sterimol/B1: 2.57285  Sterimol/B2: 2.98533  Sterimol/B3: 4.11159
  Sterimol/B4: 9.58746  Sterimol/L: 18.6701 
 
 Surface and Volume Properties
  Accessible surface: 635.107  Positive charged surface: 352.033  Negative charged surface: 283.074  Volume: 336.625
  Hydrophobic surface: 479.963  Hydrophilic surface: 155.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.