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


CHEMDIV-ZINC04786542

 MMsINC code: MMs00953430
Type: Neutral
Formula: C25H21ClN4O2
SMILES:   Clc1cc(ccc1)C1n2c3c(nc2NC(C)=C1C(=O)Nc1ccccc1OC)cccc3
InChI:   InChI=1/C25H21ClN4O2/c1-15-22(24(31)28-19-11-4-6-13-21(19)32-2)23(16-8-7-9-17(26)14-16)30-20-12-5-3-10-18(20)29-25(30)27-15/h3-14,23H,1-2H3,(H,27,29)(H,28,31)/t23-/m1/s1

Download   format file 
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)=102.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.922 g/mol  logS: -7.38295  SlogP: 5.7214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165273  Sterimol/B1: 2.20328  Sterimol/B2: 5.08509  Sterimol/B3: 6.32873
  Sterimol/B4: 9.05113  Sterimol/L: 17.4411 
 
 Surface and Volume Properties
  Accessible surface: 690.135  Positive charged surface: 381.726  Negative charged surface: 308.409  Volume: 410.625
  Hydrophobic surface: 608.104  Hydrophilic surface: 82.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.