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


ASINEX-ZINC01425348

 MMsINC code: MMs00254180
Type: Neutral
Formula: C21H18N2O3
SMILES:   OC1(c2cc(ccc2NC1=O)C)CC(=O)c1cc(-n2cccc2)ccc1
InChI:   InChI=1/C21H18N2O3/c1-14-7-8-18-17(11-14)21(26,20(25)22-18)13-19(24)15-5-4-6-16(12-15)23-9-2-3-10-23/h2-12,26H,13H2,1H3,(H,22,25)/t21-/m1/s1

Download   format file 
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)=98.5998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -4.12301  SlogP: 3.50992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372849  Sterimol/B1: 2.89514  Sterimol/B2: 2.99624  Sterimol/B3: 4.13047
  Sterimol/B4: 6.60934  Sterimol/L: 18.4714 
 
 Surface and Volume Properties
  Accessible surface: 596.143  Positive charged surface: 314.283  Negative charged surface: 281.86  Volume: 330.5
  Hydrophobic surface: 445.529  Hydrophilic surface: 150.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.