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


PUBCHEM-ZINC06521656

 MMsINC code: MMs03780046
Type: Ionized
Formula: C24H19N4O3-
SMILES:   O=C([O-])c1cc(NC(=O)CNc2nc(c3cc(ccc3n2)C)-c2ccccc2)ccc1
InChI:   InChI=1/C24H20N4O3/c1-15-10-11-20-19(12-15)22(16-6-3-2-4-7-16)28-24(27-20)25-14-21(29)26-18-9-5-8-17(13-18)23(30)31/h2-13H,14H2,1H3,(H,26,29)(H,30,31)(H,25,27,28)/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)=69.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.441 g/mol  logS: -7.628  SlogP: 3.01932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174029  Sterimol/B1: 2.9914  Sterimol/B2: 3.27072  Sterimol/B3: 3.71995
  Sterimol/B4: 9.27627  Sterimol/L: 19.7628 
 
 Surface and Volume Properties
  Accessible surface: 714.465  Positive charged surface: 392.825  Negative charged surface: 316.826  Volume: 389.25
  Hydrophobic surface: 523.265  Hydrophilic surface: 191.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03780045
PUBCHEM-ZINC06521656