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


PUBCHEM-ZINC03724665

 MMsINC code: MMs03057542
Type: Neutral
Formula: C14H21ClN2O
SMILES:   Clc1cc(C(N2CCNCC2)C)c(OCC)cc1
InChI:   InChI=1/C14H21ClN2O/c1-3-18-14-5-4-12(15)10-13(14)11(2)17-8-6-16-7-9-17/h4-5,10-11,16H,3,6-9H2,1-2H3/t11-/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)=83.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.788 g/mol  logS: -2.6112  SlogP: 2.8004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119367  Sterimol/B1: 2.10398  Sterimol/B2: 2.72881  Sterimol/B3: 4.76928
  Sterimol/B4: 8.59804  Sterimol/L: 13.452 
 
 Surface and Volume Properties
  Accessible surface: 504.454  Positive charged surface: 348.958  Negative charged surface: 155.496  Volume: 266.125
  Hydrophobic surface: 427.91  Hydrophilic surface: 76.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03057543
PUBCHEM-ZINC03724665