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


ASINEX-ZINC04967696

 MMsINC code: MMs00416558
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-/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)=97.3977 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: 0.0769974  Sterimol/B1: 2.26537  Sterimol/B2: 3.64036  Sterimol/B3: 6.23663
  Sterimol/B4: 9.27588  Sterimol/L: 18.0033 
 
 Surface and Volume Properties
  Accessible surface: 655.502  Positive charged surface: 440.384  Negative charged surface: 215.118  Volume: 352.625
  Hydrophobic surface: 595.74  Hydrophilic surface: 59.762
 
 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.