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


COMGENEX-ZINC06872536

 MMsINC code: MMs01219449
Type: Neutral
Formula: C22H25N3O3
SMILES:   O1N=C(CC1C(=O)NC(Cc1ccccc1)C(=O)NCC)c1ccccc1C
InChI:   InChI=1/C22H25N3O3/c1-3-23-21(26)19(13-16-10-5-4-6-11-16)24-22(27)20-14-18(25-28-20)17-12-8-7-9-15(17)2/h4-12,19-20H,3,13-14H2,1-2H3,(H,23,26)(H,24,27)/t19-,20+/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)=108.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -4.92374  SlogP: 2.35159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458626  Sterimol/B1: 3.20515  Sterimol/B2: 3.47086  Sterimol/B3: 3.59448
  Sterimol/B4: 8.16787  Sterimol/L: 18.9193 
 
 Surface and Volume Properties
  Accessible surface: 665.021  Positive charged surface: 401.473  Negative charged surface: 263.548  Volume: 374.875
  Hydrophobic surface: 537.938  Hydrophilic surface: 127.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.