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


CHEMDIV-ZINC00758035

 MMsINC code: MMs00858715
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(Nc1c2CCN(c2nc2c1cccc2)c1cc(ccc1)C)CN(CC)CC
InChI:   InChI=1/C24H28N4O/c1-4-27(5-2)16-22(29)26-23-19-11-6-7-12-21(19)25-24-20(23)13-14-28(24)18-10-8-9-17(3)15-18/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,25,26,29)

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)=205.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.44814  SlogP: 4.51769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565881  Sterimol/B1: 2.50325  Sterimol/B2: 3.78488  Sterimol/B3: 5.81985
  Sterimol/B4: 9.78249  Sterimol/L: 17.1273 
 
 Surface and Volume Properties
  Accessible surface: 676.343  Positive charged surface: 457.12  Negative charged surface: 213.92  Volume: 394.125
  Hydrophobic surface: 590.858  Hydrophilic surface: 85.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00858716
CHEMDIV-ZINC00758035