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


IBS-ZINC05460481

 MMsINC code: MMs01950588
Type: Tautomer
Formula: C25H24ClN3
SMILES:   Clc1ccc(cc1)C1Nc2n(c3c(n2)cccc3)C(C1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C25H24ClN3/c1-16(2)17-7-9-19(10-8-17)24-15-22(18-11-13-20(26)14-12-18)28-25-27-21-5-3-4-6-23(21)29(24)25/h3-14,16,22,24H,15H2,1-2H3,(H,27,28)/t22-,24-/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)=96.8063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.941 g/mol  logS: -8.22185  SlogP: 7.1504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151763  Sterimol/B1: 2.50234  Sterimol/B2: 3.9487  Sterimol/B3: 5.63901
  Sterimol/B4: 9.38627  Sterimol/L: 16.4317 
 
 Surface and Volume Properties
  Accessible surface: 655.75  Positive charged surface: 371.117  Negative charged surface: 284.633  Volume: 393
  Hydrophobic surface: 556.568  Hydrophilic surface: 99.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs01950587
IBS-ZINC05460481