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


PUBCHEM-ZINC00000169

 MMsINC code: MMs02625075
Type: Neutral
Formula: C18H21ClN2
SMILES:   Clc1cc2c(Nc3c(cccc3)C2CCCN(C)C)cc1
InChI:   InChI=1/C18H21ClN2/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3/t14-/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)=75.0841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.833 g/mol  logS: -4.07291  SlogP: 4.8707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108648  Sterimol/B1: 2.45603  Sterimol/B2: 4.75942  Sterimol/B3: 4.92678
  Sterimol/B4: 7.12864  Sterimol/L: 14.4053 
 
 Surface and Volume Properties
  Accessible surface: 549.225  Positive charged surface: 359.193  Negative charged surface: 190.033  Volume: 304.375
  Hydrophobic surface: 528.041  Hydrophilic surface: 21.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02625076
PUBCHEM-ZINC00000169