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


IFLAB-ZINC04497146

 MMsINC code: MMs02055007
Type: Neutral
Formula: C22H21N3O4
SMILES:   O(C)c1cc(N2CC(NC(=O)C(=O)c3c4c([nH]c3C)cccc4)CC2=O)ccc1
InChI:   InChI=1/C22H21N3O4/c1-13-20(17-8-3-4-9-18(17)23-13)21(27)22(28)24-14-10-19(26)25(12-14)15-6-5-7-16(11-15)29-2/h3-9,11,14,23H,10,12H2,1-2H3,(H,24,28)/t14-/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)=113.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.43723  SlogP: 2.58932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225276  Sterimol/B1: 2.16127  Sterimol/B2: 3.47618  Sterimol/B3: 3.48337
  Sterimol/B4: 8.3836  Sterimol/L: 21.0257 
 
 Surface and Volume Properties
  Accessible surface: 669.662  Positive charged surface: 411.308  Negative charged surface: 254.073  Volume: 369.375
  Hydrophobic surface: 530.364  Hydrophilic surface: 139.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.