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


PUBCHEM-ZINC00962097

 MMsINC code: MMs02745076
Type: Neutral
Formula: C24H24N4O2
SMILES:   O=C1N(CCC)C(Nc2cc(ccc2)C(=O)NCc2ncccc2)c2c1cccc2
InChI:   InChI=1/C24H24N4O2/c1-2-14-28-22(20-11-3-4-12-21(20)24(28)30)27-18-10-7-8-17(15-18)23(29)26-16-19-9-5-6-13-25-19/h3-13,15,22,27H,2,14,16H2,1H3,(H,26,29)/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)=76.0736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -4.35674  SlogP: 4.35  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495381  Sterimol/B1: 2.19937  Sterimol/B2: 3.33779  Sterimol/B3: 5.03513
  Sterimol/B4: 10.1815  Sterimol/L: 20.0832 
 
 Surface and Volume Properties
  Accessible surface: 709.622  Positive charged surface: 439.954  Negative charged surface: 269.668  Volume: 392.5
  Hydrophobic surface: 576.626  Hydrophilic surface: 132.996
 
 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: no related molecules available.