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


IBS-ZINC01807503

 MMsINC code: MMs01776069
Type: Neutral
Formula: C21H22ClN3
SMILES:   Clc1ccc(cc1)-c1nc(NC2CCCCC2C)c2c(n1)cccc2
InChI:   InChI=1/C21H22ClN3/c1-14-6-2-4-8-18(14)23-21-17-7-3-5-9-19(17)24-20(25-21)15-10-12-16(22)13-11-15/h3,5,7,9-14,18H,2,4,6,8H2,1H3,(H,23,24,25)/t14-,18-/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)=58.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.881 g/mol  logS: -7.335  SlogP: 5.9408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979384  Sterimol/B1: 2.13196  Sterimol/B2: 5.77855  Sterimol/B3: 6.29751
  Sterimol/B4: 8.36806  Sterimol/L: 13.9885 
 
 Surface and Volume Properties
  Accessible surface: 604.557  Positive charged surface: 339.723  Negative charged surface: 254.541  Volume: 346.5
  Hydrophobic surface: 551.928  Hydrophilic surface: 52.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.