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


CHEMDIV-ZINC04792620

 MMsINC code: MMs00956540
Type: Neutral
Formula: C27H24ClN3O3
SMILES:   Clc1cc(NC(=O)C2c3c(cccc3)C(=O)N(C)C2c2c3c(n(c2)C)cccc3)c(OC)
cc1
InChI:   InChI=1/C27H24ClN3O3/c1-30-15-20(17-8-6-7-11-22(17)30)25-24(18-9-4-5-10-19(18)27(33)31(25)2)26(32)29-21-14-16(28)12-13-23(21)34-3/h4-15,24-25H,1-3H3,(H,29,32)/t24-,25+/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)=121.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.96 g/mol  logS: -6.21636  SlogP: 5.8442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216272  Sterimol/B1: 5.05612  Sterimol/B2: 5.37807  Sterimol/B3: 5.63325
  Sterimol/B4: 6.82717  Sterimol/L: 16.6709 
 
 Surface and Volume Properties
  Accessible surface: 740.474  Positive charged surface: 453.687  Negative charged surface: 282.608  Volume: 443.625
  Hydrophobic surface: 687.634  Hydrophilic surface: 52.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.