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


ASINEX-ZINC00780848

 MMsINC code: MMs00160612
Type: Neutral
Formula: C20H21N3O4
SMILES:   O=C1Nc2cc(C)c(cc2NC1CC(=O)Nc1ccc(cc1)C(OC)=O)C
InChI:   InChI=1/C20H21N3O4/c1-11-8-15-16(9-12(11)2)23-19(25)17(22-15)10-18(24)21-14-6-4-13(5-7-14)20(26)27-3/h4-9,17,22H,10H2,1-3H3,(H,21,24)(H,23,25)/t17-/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)=116.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -4.74019  SlogP: 2.85144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573255  Sterimol/B1: 1.969  Sterimol/B2: 2.87933  Sterimol/B3: 4.85793
  Sterimol/B4: 9.26796  Sterimol/L: 19.2462 
 
 Surface and Volume Properties
  Accessible surface: 641.337  Positive charged surface: 420.461  Negative charged surface: 220.876  Volume: 345.625
  Hydrophobic surface: 480.009  Hydrophilic surface: 161.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.