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


PUBCHEM-ZINC02010731

 MMsINC code: MMs02848890
Type: Neutral
Formula: C18H22ClN3
SMILES:   Clc1cc2Nc3c(N(Cc2cc1)CCCN(C)C)cccc3
InChI:   InChI=1/C18H22ClN3/c1-21(2)10-5-11-22-13-14-8-9-15(19)12-17(14)20-16-6-3-4-7-18(16)22/h3-4,6-9,12,20H,5,10-11,13H2,1-2H3

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)=151.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.848 g/mol  logS: -3.88896  SlogP: 4.6217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207804  Sterimol/B1: 3.80587  Sterimol/B2: 4.85136  Sterimol/B3: 4.85486
  Sterimol/B4: 6.10986  Sterimol/L: 14.6295 
 
 Surface and Volume Properties
  Accessible surface: 557.092  Positive charged surface: 379.07  Negative charged surface: 178.022  Volume: 315.125
  Hydrophobic surface: 534.822  Hydrophilic surface: 22.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02848891
PUBCHEM-ZINC02010731