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


NCID-ZINC04429913

 MMsINC code: MMs02387847
Type: Ionized
Formula: C27H29ClN3O2+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(Nc3ccc(cc3)C(O)C[NH+]3CCCCC3)c2cc1
InChI:   InChI=1/C27H28ClN3O2/c1-33-21-10-12-24-23(16-21)27(22-11-7-19(28)15-25(22)30-24)29-20-8-5-18(6-9-20)26(32)17-31-13-3-2-4-14-31/h5-12,15-16,26,32H,2-4,13-14,17H2,1H3,(H,29,30)/p+1/t26-/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)=109.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.001 g/mol  logS: -6.62376  SlogP: 4.9913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784199  Sterimol/B1: 2.31287  Sterimol/B2: 4.5364  Sterimol/B3: 4.66022
  Sterimol/B4: 13.1531  Sterimol/L: 18.3574 
 
 Surface and Volume Properties
  Accessible surface: 770.611  Positive charged surface: 514.678  Negative charged surface: 249.429  Volume: 453.875
  Hydrophobic surface: 674.687  Hydrophilic surface: 95.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02387846
NCID-ZINC04429913