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


CHEMDIV-ZINC01447693

 MMsINC code: MMs00865942
Type: Neutral
Formula: C23H24N4O
SMILES:   O(CC(Nc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C)C)C
InChI:   InChI=1/C23H24N4O/c1-16-8-7-11-19(12-16)27-13-20(18-9-5-4-6-10-18)21-22(24-15-25-23(21)27)26-17(2)14-28-3/h4-13,15,17H,14H2,1-3H3,(H,24,25,26)/t17-/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)=103.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.472 g/mol  logS: -7.01044  SlogP: 4.84272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621988  Sterimol/B1: 2.44906  Sterimol/B2: 4.60025  Sterimol/B3: 5.04469
  Sterimol/B4: 7.12425  Sterimol/L: 17.6579 
 
 Surface and Volume Properties
  Accessible surface: 649.185  Positive charged surface: 445.043  Negative charged surface: 199.586  Volume: 377.5
  Hydrophobic surface: 568.869  Hydrophilic surface: 80.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.