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


PUBCHEM-ZINC05957712

 MMsINC code: MMs03460438
Type: Neutral
Formula: C19H22ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCN(C)C)c2cc1
InChI:   InChI=1/C19H22ClN3O/c1-23(2)10-4-9-21-19-15-7-5-13(20)11-18(15)22-17-8-6-14(24-3)12-16(17)19/h5-8,11-12H,4,9-10H2,1-3H3,(H,21,22)

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)=128.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.858 g/mol  logS: -4.50089  SlogP: 4.4136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552189  Sterimol/B1: 2.26948  Sterimol/B2: 4.07733  Sterimol/B3: 6.78382
  Sterimol/B4: 8.82734  Sterimol/L: 14.7527 
 
 Surface and Volume Properties
  Accessible surface: 615.471  Positive charged surface: 421.922  Negative charged surface: 184.905  Volume: 335.25
  Hydrophobic surface: 558.533  Hydrophilic surface: 56.938
 
 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


MMs03460439
PUBCHEM-ZINC05957712