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


COMGENEX-ZINC06695204

 MMsINC code: MMs01186801
Type: Neutral
Formula: C22H23N3O2
SMILES:   O=C(NCC(C)C)c1[nH]c2c(c1)cc(NC(=O)\C=C\c1ccccc1)cc2
InChI:   InChI=1/C22H23N3O2/c1-15(2)14-23-22(27)20-13-17-12-18(9-10-19(17)25-20)24-21(26)11-8-16-6-4-3-5-7-16/h3-13,15,25H,14H2,1-2H3,(H,23,27)(H,24,26)/b11-8+

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)=63.8088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.18039  SlogP: 4.2056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01036  Sterimol/B1: 2.33567  Sterimol/B2: 2.51434  Sterimol/B3: 3.92091
  Sterimol/B4: 5.85344  Sterimol/L: 24.0313 
 
 Surface and Volume Properties
  Accessible surface: 689.296  Positive charged surface: 392.194  Negative charged surface: 291.704  Volume: 367
  Hydrophobic surface: 535.629  Hydrophilic surface: 153.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.