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


CHEMBLOCK-ZINC01030714

 MMsINC code: MMs00510777
Type: Neutral
Formula: C25H21ClN2O2
SMILES:   Clc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C25H21ClN2O2/c1-30-19-12-8-17(9-13-19)25(29)28-15-14-21-20-4-2-3-5-22(20)27-23(21)24(28)16-6-10-18(26)11-7-16/h2-13,24,27H,14-15H2,1H3/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)=130.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.908 g/mol  logS: -6.37218  SlogP: 5.71327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253447  Sterimol/B1: 2.59795  Sterimol/B2: 3.61748  Sterimol/B3: 6.20311
  Sterimol/B4: 10.3824  Sterimol/L: 16.3423 
 
 Surface and Volume Properties
  Accessible surface: 665.102  Positive charged surface: 365.408  Negative charged surface: 293.933  Volume: 388.75
  Hydrophobic surface: 608.191  Hydrophilic surface: 56.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.