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


PUBCHEM-ZINC06911845

 MMsINC code: MMs03901502
Type: Neutral
Formula: C22H23N3O5
SMILES:   O(C)c1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(C(O)=O)c1ccccc1)C
InChI:   InChI=1/C22H23N3O5/c1-13(20(26)24-19(22(28)29)14-7-5-4-6-8-14)23-21(27)18-12-15-11-16(30-3)9-10-17(15)25(18)2/h4-13,19H,1-3H3,(H,23,27)(H,24,26)(H,28,29)/t13-,19-/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)=89.2453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.18174  SlogP: 2.702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401518  Sterimol/B1: 2.0733  Sterimol/B2: 3.91247  Sterimol/B3: 6.13934
  Sterimol/B4: 6.34524  Sterimol/L: 21.6826 
 
 Surface and Volume Properties
  Accessible surface: 702.916  Positive charged surface: 436.609  Negative charged surface: 260.351  Volume: 385.625
  Hydrophobic surface: 528.638  Hydrophilic surface: 174.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03901503
PUBCHEM-ZINC06911845