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


CHEMDIV-ZINC02910656

 MMsINC code: MMs00889396
Type: Neutral
Formula: C25H23N3O2
SMILES:   O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NCc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H23N3O2/c29-24(19-11-5-2-6-12-19)28-23(25(30)27-16-18-9-3-1-4-10-18)15-20-17-26-22-14-8-7-13-21(20)22/h1-14,17,23,26H,15-16H2,(H,27,30)(H,28,29)/t23-/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)=93.4723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -5.59075  SlogP: 4.09177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713595  Sterimol/B1: 3.61465  Sterimol/B2: 3.96608  Sterimol/B3: 5.97641
  Sterimol/B4: 7.57451  Sterimol/L: 18.1449 
 
 Surface and Volume Properties
  Accessible surface: 694.554  Positive charged surface: 395.938  Negative charged surface: 296.021  Volume: 393.625
  Hydrophobic surface: 598.832  Hydrophilic surface: 95.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.