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


IBS-ZINC02138516

 MMsINC code: MMs01794353
Type: Neutral
Formula: C23H21N3O3
SMILES:   O=C1Nc2c(cccc2)C12N1C(C3C2C(=O)N(c2ccccc2C)C3=O)CCC1
InChI:   InChI=1/C23H21N3O3/c1-13-7-2-5-10-16(13)26-20(27)18-17-11-6-12-25(17)23(19(18)21(26)28)14-8-3-4-9-15(14)24-22(23)29/h2-5,7-10,17-19H,6,11-12H2,1H3,(H,24,29)/t17-,18+,19-,23-/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)=162.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -4.4085  SlogP: 2.73772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195033  Sterimol/B1: 2.23079  Sterimol/B2: 2.31475  Sterimol/B3: 6.25054
  Sterimol/B4: 7.04654  Sterimol/L: 16.2828 
 
 Surface and Volume Properties
  Accessible surface: 563.102  Positive charged surface: 332.076  Negative charged surface: 231.027  Volume: 354.5
  Hydrophobic surface: 473.412  Hydrophilic surface: 89.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.