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


CHEMDIV-ZINC07006487

 MMsINC code: MMs01071501
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1cc(NC(=O)CN2N(C(=O)c3cccnc23)c2cc(C)c(cc2)C)c(cc1)C
InChI:   InChI=1/C23H21ClN4O2/c1-14-7-9-18(11-16(14)3)28-23(30)19-5-4-10-25-22(19)27(28)13-21(29)26-20-12-17(24)8-6-15(20)2/h4-12H,13H2,1-3H3,(H,26,29)

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)=154.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -6.09226  SlogP: 4.68076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207979  Sterimol/B1: 2.07164  Sterimol/B2: 3.36378  Sterimol/B3: 6.84477
  Sterimol/B4: 11.8481  Sterimol/L: 14.5802 
 
 Surface and Volume Properties
  Accessible surface: 690.208  Positive charged surface: 386.449  Negative charged surface: 303.759  Volume: 392.875
  Hydrophobic surface: 606.67  Hydrophilic surface: 83.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.