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


PUBCHEM-ZINC06476203

 MMsINC code: MMs03755938
Type: Neutral
Formula: C24H24N4O2
SMILES:   o1cc(nc1C(N)Cc1c2c([nH]c1)cccc2)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C24H24N4O2/c25-19(12-16-13-26-20-10-4-3-9-18(16)20)24-28-22(14-30-24)23(29)27-21-11-5-7-15-6-1-2-8-17(15)21/h1-4,6,8-10,13-14,19,21,26H,5,7,11-12,25H2,(H,27,29)/t19-,21-/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)=86.4241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -4.78323  SlogP: 4.39674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888171  Sterimol/B1: 2.4701  Sterimol/B2: 5.31534  Sterimol/B3: 6.48427
  Sterimol/B4: 7.39425  Sterimol/L: 17.828 
 
 Surface and Volume Properties
  Accessible surface: 694.415  Positive charged surface: 417.913  Negative charged surface: 271.985  Volume: 391.125
  Hydrophobic surface: 549.046  Hydrophilic surface: 145.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.