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


CHEMBRIDGE-ZINC02427600

 MMsINC code: MMs00708955
Type: Neutral
Formula: C23H21N3O3
SMILES:   O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC(=O)c2cc(ccc2)C)C1
InChI:   InChI=1/C23H21N3O3/c1-14-4-3-5-16(10-14)22(28)26-23-24-13-19-20(25-23)11-17(12-21(19)27)15-6-8-18(29-2)9-7-15/h3-10,13,17H,11-12H2,1-2H3,(H,24,25,26,28)/t17-/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)=81.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.61132  SlogP: 3.95859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252576  Sterimol/B1: 2.9469  Sterimol/B2: 4.26453  Sterimol/B3: 5.16258
  Sterimol/B4: 5.82915  Sterimol/L: 22.116 
 
 Surface and Volume Properties
  Accessible surface: 669.917  Positive charged surface: 437.416  Negative charged surface: 232.501  Volume: 371.75
  Hydrophobic surface: 547.321  Hydrophilic surface: 122.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.