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


CHEMBRIDGE-ZINC04820196

 MMsINC code: MMs00792444
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O(CC)c1ccc(cc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1ccc(c
c1)C
InChI:   InChI=1/C24H28N2O4/c1-5-30-19-12-10-17(11-13-19)21-20(22(27)18-8-6-16(2)7-9-18)23(28)24(29)26(21)15-14-25(3)4/h6-13,21,27H,5,14-15H2,1-4H3/p+1/b22-20+/t21-/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)=90.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.58761  SlogP: 2.05542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103313  Sterimol/B1: 2.12959  Sterimol/B2: 3.98072  Sterimol/B3: 4.32431
  Sterimol/B4: 14.0403  Sterimol/L: 17.6167 
 
 Surface and Volume Properties
  Accessible surface: 736.799  Positive charged surface: 527.912  Negative charged surface: 208.886  Volume: 412
  Hydrophobic surface: 555.846  Hydrophilic surface: 180.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00792438
CHEMBRIDGE-ZINC04820196