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


PUBCHEM-ZINC06257201

 MMsINC code: MMs03642820
Type: Ionized
Formula: C17H21ClN3+
SMILES:   Clc1cc(ccc1)C([NH+]1CCNCC1)c1ccncc1C
InChI:   InChI=1/C17H20ClN3/c1-13-12-20-6-5-16(13)17(21-9-7-19-8-10-21)14-3-2-4-15(18)11-14/h2-6,11-12,17,19H,7-10H2,1H3/p+1/t17-/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)=82.9155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.829 g/mol  logS: -2.55224  SlogP: 1.71642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.374896  Sterimol/B1: 1.969  Sterimol/B2: 3.4991  Sterimol/B3: 6.80581
  Sterimol/B4: 8.26173  Sterimol/L: 11.5517 
 
 Surface and Volume Properties
  Accessible surface: 530.342  Positive charged surface: 356.291  Negative charged surface: 174.051  Volume: 304.25
  Hydrophobic surface: 471.593  Hydrophilic surface: 58.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03642819
PUBCHEM-ZINC06257201