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


IBS-ZINC02121037

 MMsINC code: MMs01790202
Type: Neutral
Formula: C21H21N3O4
SMILES:   O(C)c1cc(NC(=O)C(N2CCC2=O)c2c3cc(OC)ccc3[nH]c2)ccc1
InChI:   InChI=1/C21H21N3O4/c1-27-14-5-3-4-13(10-14)23-21(26)20(24-9-8-19(24)25)17-12-22-18-7-6-15(28-2)11-16(17)18/h3-7,10-12,20,22H,8-9H2,1-2H3,(H,23,26)/t20-/m1/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)=120.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -3.84287  SlogP: 3.1927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138228  Sterimol/B1: 3.56183  Sterimol/B2: 4.60478  Sterimol/B3: 7.14049
  Sterimol/B4: 7.65746  Sterimol/L: 14.5972 
 
 Surface and Volume Properties
  Accessible surface: 645.016  Positive charged surface: 376.98  Negative charged surface: 181.393  Volume: 356.125
  Hydrophobic surface: 521.445  Hydrophilic surface: 123.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.