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


COMGENEX-ZINC06775981

 MMsINC code: MMs01208186
Type: Tautomer
Formula: C22H23N3O4
SMILES:   o1cccc1CN/C(/O)=C\C(=O)N1CCn2c(ccc2)C1c1cc(OC)ccc1
InChI:   InChI=1/C22H23N3O4/c1-28-17-6-2-5-16(13-17)22-19-8-3-9-24(19)10-11-25(22)21(27)14-20(26)23-15-18-7-4-12-29-18/h2-9,12-14,22-23,26H,10-11,15H2,1H3/b20-14+/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)=79.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -3.40456  SlogP: 3.8388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16774  Sterimol/B1: 2.3289  Sterimol/B2: 2.60508  Sterimol/B3: 6.46888
  Sterimol/B4: 9.34886  Sterimol/L: 16.4355 
 
 Surface and Volume Properties
  Accessible surface: 673.257  Positive charged surface: 421.239  Negative charged surface: 252.018  Volume: 374.375
  Hydrophobic surface: 557.43  Hydrophilic surface: 115.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs01208185
COMGENEX-ZINC06775981