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


IBS-ZINC05423486

 MMsINC code: MMs01945997
Type: Neutral
Formula: C23H24N4O
SMILES:   o1c2c(ncnc2NCc2ccccc2)c2c3c(CCC3)c(nc12)CC(C)C
InChI:   InChI=1/C23H24N4O/c1-14(2)11-18-16-9-6-10-17(16)19-20-21(28-23(19)27-18)22(26-13-25-20)24-12-15-7-4-3-5-8-15/h3-5,7-8,13-14H,6,9-12H2,1-2H3,(H,24,25,26)

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)=78.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.472 g/mol  logS: -7.5237  SlogP: 5.33661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430589  Sterimol/B1: 2.21848  Sterimol/B2: 3.58169  Sterimol/B3: 3.82977
  Sterimol/B4: 9.70908  Sterimol/L: 17.4636 
 
 Surface and Volume Properties
  Accessible surface: 660.575  Positive charged surface: 465.245  Negative charged surface: 189.08  Volume: 371.125
  Hydrophobic surface: 505.405  Hydrophilic surface: 155.17
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.