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


IBS-ZINC02194815

 MMsINC code: MMs01798514
Type: Neutral
Formula: C25H25ClN4
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(N1CCC(CC1)Cc1ccccc1)=CC(=N2)C
InChI:   InChI=1/C25H25ClN4/c1-18-15-24(29-13-11-20(12-14-29)16-19-5-3-2-4-6-19)30-25(28-18)23(17-27-30)21-7-9-22(26)10-8-21/h2-10,15,17,20H,11-14,16H2,1H3

Download   format file 
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)=144.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.956 g/mol  logS: -7.09545  SlogP: 6.06257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366489  Sterimol/B1: 2.30845  Sterimol/B2: 2.71749  Sterimol/B3: 4.01001
  Sterimol/B4: 9.05958  Sterimol/L: 20.6584 
 
 Surface and Volume Properties
  Accessible surface: 708.447  Positive charged surface: 425.268  Negative charged surface: 283.179  Volume: 407.125
  Hydrophobic surface: 679.265  Hydrophilic surface: 29.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.