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


SIAL-ZINC04552302

 MMsINC code: MMs03922520
Type: Ionized
Formula: C24H27N4O6+
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1[nH+]c[nH]c1)C(OC)
=O
InChI:   InChI=1/C24H26N4O6/c1-33-23(31)21(11-16-7-9-19(29)10-8-16)27-22(30)20(12-18-13-25-15-26-18)28-24(32)34-14-17-5-3-2-4-6-17/h2-10,13,15,20-21,29H,11-12,14H2,1H3,(H,25,26)(H,27,30)(H,28,32)/p+1/t20-,21+/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)=44.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.502 g/mol  logS: -4.21811  SlogP: 1.53874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146832  Sterimol/B1: 2.21208  Sterimol/B2: 4.31303  Sterimol/B3: 5.90133
  Sterimol/B4: 11.3416  Sterimol/L: 16.7135 
 
 Surface and Volume Properties
  Accessible surface: 768.509  Positive charged surface: 536.351  Negative charged surface: 232.158  Volume: 443.25
  Hydrophobic surface: 525.002  Hydrophilic surface: 243.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03922519
SIAL-ZINC04552302