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


NCID-ZINC05519367

 MMsINC code: MMs02470052
Type: Neutral
Formula: C24H28ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCC3C4N(CCC3)CCCC4)c2cc1
InChI:   InChI=1/C24H28ClN3O/c1-29-18-8-10-21-20(14-18)24(19-9-7-17(25)13-22(19)27-21)26-15-16-5-4-12-28-11-3-2-6-23(16)28/h7-10,13-14,16,23H,2-6,11-12,15H2,1H3,(H,26,27)/t16-,23+/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)=133.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.961 g/mol  logS: -5.68198  SlogP: 5.7264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148816  Sterimol/B1: 2.5262  Sterimol/B2: 3.89537  Sterimol/B3: 4.6036
  Sterimol/B4: 13.074  Sterimol/L: 13.8742 
 
 Surface and Volume Properties
  Accessible surface: 650.599  Positive charged surface: 443.42  Negative charged surface: 200.203  Volume: 399.375
  Hydrophobic surface: 603.675  Hydrophilic surface: 46.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs02470053
NCID-ZINC05519367