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


ASINEX-ZINC00626471

 MMsINC code: MMs00142767
Type: Tautomer
Formula: C21H19N3O3
SMILES:   O=C1/C(=C(\O)/C)/C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1cccnc1
InChI:   InChI=1/C21H19N3O3/c1-13(25)18-19(15-5-4-9-22-11-15)24(21(27)20(18)26)10-8-14-12-23-17-7-3-2-6-16(14)17/h2-7,9,11-12,19,23,25H,8,10H2,1H3/b18-13+/t19-/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)=106.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -2.96319  SlogP: 3.18547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0588354  Sterimol/B1: 3.21727  Sterimol/B2: 3.48022  Sterimol/B3: 3.72633
  Sterimol/B4: 7.57733  Sterimol/L: 16.5595 
 
 Surface and Volume Properties
  Accessible surface: 583.52  Positive charged surface: 335.357  Negative charged surface: 243.86  Volume: 338.5
  Hydrophobic surface: 425.686  Hydrophilic surface: 157.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs00142764
ASINEX-ZINC00626471