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


IBS-ZINC06624395

 MMsINC code: MMs01958460
Type: Neutral
Formula: C22H21ClN4O2
SMILES:   Clc1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)NCC)c2c(N(C)C1=O)cccc2
InChI:   InChI=1/C22H21ClN4O2/c1-3-24-21(29)27-11-10-14-15-12-13(23)8-9-17(15)25-19(14)22(27)16-6-4-5-7-18(16)26(2)20(22)28/h4-9,12,25H,3,10-11H2,1-2H3,(H,24,29)/t22-/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)=88.9077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.889 g/mol  logS: -4.96727  SlogP: 3.94037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222031  Sterimol/B1: 2.39385  Sterimol/B2: 4.3979  Sterimol/B3: 5.47418
  Sterimol/B4: 9.45952  Sterimol/L: 16.1157 
 
 Surface and Volume Properties
  Accessible surface: 636.508  Positive charged surface: 382.294  Negative charged surface: 248.097  Volume: 374.5
  Hydrophobic surface: 557.309  Hydrophilic surface: 79.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.