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


CHEMDIV-ZINC04563171

 MMsINC code: MMs00937216
Type: Ionized
Formula: C24H32N3O4+
SMILES:   O(C)c1ccc(cc1)C1N(C(=O)CCC1C(=O)NCC[NH+](C)C)c1ccc(OC)cc1
InChI:   InChI=1/C24H31N3O4/c1-26(2)16-15-25-24(29)21-13-14-22(28)27(18-7-11-20(31-4)12-8-18)23(21)17-5-9-19(30-3)10-6-17/h5-12,21,23H,13-16H2,1-4H3,(H,25,29)/p+1/t21-,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)=99.0846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.537 g/mol  logS: -3.38472  SlogP: 1.5443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253685  Sterimol/B1: 3.25397  Sterimol/B2: 6.62171  Sterimol/B3: 6.6683
  Sterimol/B4: 7.67144  Sterimol/L: 17.1227 
 
 Surface and Volume Properties
  Accessible surface: 731.36  Positive charged surface: 597.543  Negative charged surface: 133.817  Volume: 431.625
  Hydrophobic surface: 600.485  Hydrophilic surface: 130.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs00937215
CHEMDIV-ZINC04563171