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


IBS-ZINC06624629

 MMsINC code: MMs01958760
Type: Ionized
Formula: C24H17N2O4-
SMILES:   O(CC(=O)[O-])c1ccc2n3c4c(nccc4c2c1CC(C)=C)-c1c(cccc1)C3=O
InChI:   InChI=1/C24H18N2O4/c1-13(2)11-17-19(30-12-20(27)28)8-7-18-21(17)16-9-10-25-22-14-5-3-4-6-15(14)24(29)26(18)23(16)22/h3-10H,1,11-12H2,2H3,(H,27,28)/p-1

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)=102.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.41 g/mol  logS: -6.85745  SlogP: 3.10567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425276  Sterimol/B1: 2.32772  Sterimol/B2: 4.23191  Sterimol/B3: 4.74989
  Sterimol/B4: 6.14065  Sterimol/L: 17.6675 
 
 Surface and Volume Properties
  Accessible surface: 604.098  Positive charged surface: 322.315  Negative charged surface: 268.994  Volume: 369.375
  Hydrophobic surface: 433.094  Hydrophilic surface: 171.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01958759
IBS-ZINC06624629