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


IFLAB-ZINC05259240

 MMsINC code: MMs02088158
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)Nc1cc(ccc1)-c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C23H24N4O3/c1-29-19-13-17(14-20(15-19)30-2)23(28)24-18-7-5-6-16(12-18)21-8-9-22(26-25-21)27-10-3-4-11-27/h5-9,12-15H,3-4,10-11H2,1-2H3,(H,24,28)

Download   format file 
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)=177.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -5.37654  SlogP: 4.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201535  Sterimol/B1: 2.13028  Sterimol/B2: 2.51947  Sterimol/B3: 4.22489
  Sterimol/B4: 10.7029  Sterimol/L: 20.1534 
 
 Surface and Volume Properties
  Accessible surface: 711.962  Positive charged surface: 489.626  Negative charged surface: 217.341  Volume: 389.125
  Hydrophobic surface: 595.853  Hydrophilic surface: 116.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.