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


IBS-ZINC02587106

 MMsINC code: MMs01869559
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O(CCC)c1ccc(cc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1cccc
c1
InChI:   InChI=1/C24H28N2O4/c1-4-16-30-19-12-10-17(11-13-19)21-20(22(27)18-8-6-5-7-9-18)23(28)24(29)26(21)15-14-25(2)3/h5-13,21,27H,4,14-16H2,1-3H3/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)=89.0041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.31546  SlogP: 2.1371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163861  Sterimol/B1: 2.43827  Sterimol/B2: 4.68754  Sterimol/B3: 5.52307
  Sterimol/B4: 9.50508  Sterimol/L: 17.8233 
 
 Surface and Volume Properties
  Accessible surface: 722.761  Positive charged surface: 517.912  Negative charged surface: 204.849  Volume: 415.5
  Hydrophobic surface: 523.452  Hydrophilic surface: 199.309
 
 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:


MMs01869552
IBS-ZINC02587106