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


MAYBRIDGE-ZINC04325060

 MMsINC code: MMs02167132
Type: Neutral
Formula: C19H22Cl2N4O
SMILES:   Clc1cncc(Cl)c1N1CCCN(CC1)C(=O)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C19H22Cl2N4O/c1-13-8-14(2)10-15(9-13)23-19(26)25-5-3-4-24(6-7-25)18-16(20)11-22-12-17(18)21/h8-12H,3-7H2,1-2H3,(H,23,26)

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)=142.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.318 g/mol  logS: -4.55284  SlogP: 4.74944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672798  Sterimol/B1: 2.12629  Sterimol/B2: 3.6303  Sterimol/B3: 4.09888
  Sterimol/B4: 8.40107  Sterimol/L: 16.8995 
 
 Surface and Volume Properties
  Accessible surface: 624.273  Positive charged surface: 395.625  Negative charged surface: 228.648  Volume: 357.25
  Hydrophobic surface: 574.053  Hydrophilic surface: 50.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.