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


PUBCHEM-ZINC05824885

 MMsINC code: MMs03402207
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C(C\C(=N\C(Cc1c2c([nH]c1)cccc2)C(=O)NCc1ccccc1)\C)C
InChI:   InChI=1/C23H25N3O2/c1-16(12-17(2)27)26-22(23(28)25-14-18-8-4-3-5-9-18)13-19-15-24-21-11-7-6-10-20(19)21/h3-11,15,22,24H,12-14H2,1-2H3,(H,25,28)/b26-16+/t22-/m0/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)=82.5113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.30439  SlogP: 4.10177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0853531  Sterimol/B1: 2.52238  Sterimol/B2: 3.27306  Sterimol/B3: 4.15793
  Sterimol/B4: 7.35812  Sterimol/L: 17.6286 
 
 Surface and Volume Properties
  Accessible surface: 648.864  Positive charged surface: 411.77  Negative charged surface: 234.474  Volume: 382.625
  Hydrophobic surface: 548.407  Hydrophilic surface: 100.457
 
 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


MMs03402208
PUBCHEM-ZINC05824885