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


CHEMDIV-ZINC06803137

 MMsINC code: MMs01030277
Type: Neutral
Formula: C22H21ClN4O2
SMILES:   Clc1ccc(cc1)CCNC(=O)C(n1c2c(C=NN(C)C2=O)c2c1cccc2)C
InChI:   InChI=1/C22H21ClN4O2/c1-14(21(28)24-12-11-15-7-9-16(23)10-8-15)27-19-6-4-3-5-17(19)18-13-25-26(2)22(29)20(18)27/h3-10,13-14H,11-12H2,1-2H3,(H,24,28)/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)=97.1422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.889 g/mol  logS: -5.18693  SlogP: 3.72957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842132  Sterimol/B1: 2.03833  Sterimol/B2: 6.05546  Sterimol/B3: 6.19035
  Sterimol/B4: 6.73041  Sterimol/L: 18.5912 
 
 Surface and Volume Properties
  Accessible surface: 677.862  Positive charged surface: 388.588  Negative charged surface: 283.485  Volume: 379.75
  Hydrophobic surface: 553.858  Hydrophilic surface: 124.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.