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


CHEMBLOCK-ZINC00712310

 MMsINC code: MMs00507444
Type: Neutral
Formula: C25H21ClN2O
SMILES:   Clc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc(ccc1)C
InChI:   InChI=1/C25H21ClN2O/c1-16-5-4-6-18(15-16)25(29)28-14-13-21-20-7-2-3-8-22(20)27-23(21)24(28)17-9-11-19(26)12-10-17/h2-12,15,24,27H,13-14H2,1H3/t24-/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)=120.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.909 g/mol  logS: -6.79572  SlogP: 6.01309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265115  Sterimol/B1: 2.29546  Sterimol/B2: 4.20863  Sterimol/B3: 5.44811
  Sterimol/B4: 11.2457  Sterimol/L: 15.4361 
 
 Surface and Volume Properties
  Accessible surface: 648.514  Positive charged surface: 332.622  Negative charged surface: 310.332  Volume: 381.875
  Hydrophobic surface: 602.43  Hydrophilic surface: 46.084
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.