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


COMGENEX-ZINC06696680

 MMsINC code: MMs01188482
Type: Neutral
Formula: C21H23N3O4
SMILES:   O(C)c1cc(ccc1)C(=O)NCc1nc2cc(ccc2n1CC(C)C)C(O)=O
InChI:   InChI=1/C21H23N3O4/c1-13(2)12-24-18-8-7-15(21(26)27)10-17(18)23-19(24)11-22-20(25)14-5-4-6-16(9-14)28-3/h4-10,13H,11-12H2,1-3H3,(H,22,25)(H,26,27)

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)=62.8018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -4.19497  SlogP: 3.8619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630131  Sterimol/B1: 3.46389  Sterimol/B2: 3.57076  Sterimol/B3: 4.24856
  Sterimol/B4: 8.72668  Sterimol/L: 19.8757 
 
 Surface and Volume Properties
  Accessible surface: 660.586  Positive charged surface: 419.555  Negative charged surface: 241.031  Volume: 366.125
  Hydrophobic surface: 449.338  Hydrophilic surface: 211.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01188483
COMGENEX-ZINC06696680