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


CHEMDIV-ZINC06942294

 MMsINC code: MMs01066563
Type: Neutral
Formula: C18H24ClN3O
SMILES:   Clc1ccc(cc1)-c1n[nH]c(c1)C(=O)N(CC(C)C)CC(C)C
InChI:   InChI=1/C18H24ClN3O/c1-12(2)10-22(11-13(3)4)18(23)17-9-16(20-21-17)14-5-7-15(19)8-6-14/h5-9,12-13H,10-11H2,1-4H3,(H,20,21)

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)=85.2476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.863 g/mol  logS: -4.60495  SlogP: 4.4843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468304  Sterimol/B1: 2.3327  Sterimol/B2: 2.58463  Sterimol/B3: 3.82792
  Sterimol/B4: 8.34139  Sterimol/L: 18.0412 
 
 Surface and Volume Properties
  Accessible surface: 589.005  Positive charged surface: 328.289  Negative charged surface: 260.716  Volume: 329
  Hydrophobic surface: 464.176  Hydrophilic surface: 124.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.