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


CHEMDIV-ZINC06803762

 MMsINC code: MMs01030917
Type: Neutral
Formula: C25H23ClN2O2
SMILES:   Clc1ccc(cc1)Cn1c2c(cccc2)c(CNC(C)c2ccccc2)c1C(O)=O
InChI:   InChI=1/C25H23ClN2O2/c1-17(19-7-3-2-4-8-19)27-15-22-21-9-5-6-10-23(21)28(24(22)25(29)30)16-18-11-13-20(26)14-12-18/h2-14,17,27H,15-16H2,1H3,(H,29,30)/t17-/m1/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)=76.4141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.924 g/mol  logS: -6.02891  SlogP: 6.5203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794092  Sterimol/B1: 2.43843  Sterimol/B2: 3.25768  Sterimol/B3: 5.08055
  Sterimol/B4: 8.81449  Sterimol/L: 19.1172 
 
 Surface and Volume Properties
  Accessible surface: 694.047  Positive charged surface: 360.52  Negative charged surface: 327.555  Volume: 404.75
  Hydrophobic surface: 593.672  Hydrophilic surface: 100.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.