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


ASINEX-ZINC04520337

 MMsINC code: MMs00348169
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H24N4O2/c1-15(28)27-22(12-17-14-26-21-9-5-3-7-19(17)21)23(29)24-11-10-16-13-25-20-8-4-2-6-18(16)20/h2-9,13-14,22,25-26H,10-12H2,1H3,(H,24,29)(H,27,28)/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)=93.2158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.18158  SlogP: 3.05524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510495  Sterimol/B1: 2.12166  Sterimol/B2: 3.75082  Sterimol/B3: 4.60103
  Sterimol/B4: 8.05718  Sterimol/L: 20.1344 
 
 Surface and Volume Properties
  Accessible surface: 666.703  Positive charged surface: 412.096  Negative charged surface: 246.553  Volume: 380.5
  Hydrophobic surface: 503.646  Hydrophilic surface: 163.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.