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


ANALYTICONDISCOVERY-ZINC04260257

 MMsINC code: MMs00034330
Type: Neutral
Formula: C21H21N3O4
SMILES:   Oc1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)c2ccccc2)C1=O
InChI:   InChI=1/C21H21N3O4/c25-16-8-6-14(7-9-16)12-17-21(28)24-11-10-23(13-18(24)19(26)22-17)20(27)15-4-2-1-3-5-15/h1-9,17-18,25H,10-13H2,(H,22,26)/t17-,18+/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)=171.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -3.42927  SlogP: 0.78627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643972  Sterimol/B1: 2.53523  Sterimol/B2: 3.19294  Sterimol/B3: 3.65053
  Sterimol/B4: 8.76859  Sterimol/L: 15.9251 
 
 Surface and Volume Properties
  Accessible surface: 603.661  Positive charged surface: 369.711  Negative charged surface: 233.951  Volume: 347.125
  Hydrophobic surface: 437.266  Hydrophilic surface: 166.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.