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


IFLAB-ZINC00702430

 MMsINC code: MMs01979929
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(CC)c1cc(ccc1)C(=O)C=1C(N(Cc2ccncc2)C(=O)C=1O)c1ccccc1
InChI:   InChI=1/C25H22N2O4/c1-2-31-20-10-6-9-19(15-20)23(28)21-22(18-7-4-3-5-8-18)27(25(30)24(21)29)16-17-11-13-26-14-12-17/h3-15,22,29H,2,16H2,1H3/t22-/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)=103.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -4.74995  SlogP: 4.6207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0839946  Sterimol/B1: 3.77523  Sterimol/B2: 4.63327  Sterimol/B3: 4.82144
  Sterimol/B4: 6.24233  Sterimol/L: 19.0685 
 
 Surface and Volume Properties
  Accessible surface: 648.995  Positive charged surface: 418.536  Negative charged surface: 230.459  Volume: 395.125
  Hydrophobic surface: 491.345  Hydrophilic surface: 157.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs01979930
IFLAB-ZINC00702430


MMs01979932
IFLAB-ZINC00702430


MMs01979931
IFLAB-ZINC00702430