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


CHEMDIV-ZINC03045288

 MMsINC code: MMs00907562
Type: Neutral
Formula: C25H25ClN6O
SMILES:   Clc1cc(ccc1)CC=1C(=Nc2n(ncc2C(=O)N2CCN(CC2)c2ncccc2)C=1C)C
InChI:   InChI=1/C25H25ClN6O/c1-17-21(15-19-6-5-7-20(26)14-19)18(2)32-24(29-17)22(16-28-32)25(33)31-12-10-30(11-13-31)23-8-3-4-9-27-23/h3-9,14,16H,10-13,15H2,1-2H3

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)=187.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.969 g/mol  logS: -4.75386  SlogP: 4.47357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122859  Sterimol/B1: 2.32546  Sterimol/B2: 4.15949  Sterimol/B3: 6.63271
  Sterimol/B4: 7.62953  Sterimol/L: 17.1013 
 
 Surface and Volume Properties
  Accessible surface: 730.162  Positive charged surface: 446.895  Negative charged surface: 283.268  Volume: 428.125
  Hydrophobic surface: 648.33  Hydrophilic surface: 81.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.