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


PEAKDALE-ZINC01736926

 MMsINC code: MMs02614219
Type: Neutral
Formula: C25H24N4O
SMILES:   O(CCCNc1nc(nc(c1)-c1cc(cnc1)-c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C25H24N4O/c1-30-14-8-13-27-24-16-23(28-25(29-24)20-11-6-3-7-12-20)22-15-21(17-26-18-22)19-9-4-2-5-10-19/h2-7,9-12,15-18H,8,13-14H2,1H3,(H,27,28,29)

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)=90.1103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -6.98895  SlogP: 5.321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00537277  Sterimol/B1: 2.37497  Sterimol/B2: 2.37603  Sterimol/B3: 3.61021
  Sterimol/B4: 10.8745  Sterimol/L: 20.9629 
 
 Surface and Volume Properties
  Accessible surface: 725.619  Positive charged surface: 462.626  Negative charged surface: 240.85  Volume: 403.875
  Hydrophobic surface: 639.665  Hydrophilic surface: 85.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.