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


ASINEX-ZINC04967698

 MMsINC code: MMs00416561
Type: Neutral
Formula: C19H23ClN4O2
SMILES:   Clc1ccc(OC)cc1NC(=O)C1CCCN(C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C19H23ClN4O2/c1-12-9-13(2)22-19(21-12)24-8-4-5-14(11-24)18(25)23-17-10-15(26-3)6-7-16(17)20/h6-7,9-10,14H,4-5,8,11H2,1-3H3,(H,23,25)/t14-/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)=97.7582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.872 g/mol  logS: -4.53363  SlogP: 3.61054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718513  Sterimol/B1: 2.06271  Sterimol/B2: 3.4305  Sterimol/B3: 6.27902
  Sterimol/B4: 9.24444  Sterimol/L: 18.1844 
 
 Surface and Volume Properties
  Accessible surface: 656.566  Positive charged surface: 443.604  Negative charged surface: 212.962  Volume: 352.375
  Hydrophobic surface: 598.177  Hydrophilic surface: 58.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.