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


CHEMDIV-ZINC06803683

 MMsINC code: MMs01030837
Type: Neutral
Formula: C22H23ClN2O2
SMILES:   Clc1ccccc1Cn1c2c(cccc2)c(CNC2CCCC2)c1C(O)=O
InChI:   InChI=1/C22H23ClN2O2/c23-19-11-5-1-7-15(19)14-25-20-12-6-4-10-17(20)18(21(25)22(26)27)13-24-16-8-2-3-9-16/h1,4-7,10-12,16,24H,2-3,8-9,13-14H2,(H,26,27)

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)=66.3093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.891 g/mol  logS: -4.88972  SlogP: 5.6062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141588  Sterimol/B1: 2.44398  Sterimol/B2: 3.20005  Sterimol/B3: 5.56614
  Sterimol/B4: 9.21097  Sterimol/L: 15.428 
 
 Surface and Volume Properties
  Accessible surface: 620.377  Positive charged surface: 373.245  Negative charged surface: 243.206  Volume: 367
  Hydrophobic surface: 526.967  Hydrophilic surface: 93.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.