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


PUBCHEM-ZINC03724377

 MMsINC code: MMs03057445
Type: Ionized
Formula: C19H25ClN3+
SMILES:   Clc1ccc(cc1)C([NH+]1CCNCC1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H24ClN3/c1-22(2)18-9-5-16(6-10-18)19(23-13-11-21-12-14-23)15-3-7-17(20)8-4-15/h3-10,19,21H,11-14H2,1-2H3/p+1/t19-/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)=95.1728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.883 g/mol  logS: -3.57732  SlogP: 2.079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153179  Sterimol/B1: 2.95372  Sterimol/B2: 5.02017  Sterimol/B3: 5.83068
  Sterimol/B4: 7.89619  Sterimol/L: 14.9183 
 
 Surface and Volume Properties
  Accessible surface: 598.118  Positive charged surface: 432.619  Negative charged surface: 165.499  Volume: 339.25
  Hydrophobic surface: 556.556  Hydrophilic surface: 41.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03057444
PUBCHEM-ZINC03724377