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


IBS-ZINC04747458

 MMsINC code: MMs01891685
Type: Neutral
Formula: C23H23N3O2
SMILES:   O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)Nc2ccc(cc2)CC)C1
InChI:   InChI=1/C23H23N3O2/c1-3-15-4-8-18(9-5-15)25-23-24-14-20-21(26-23)12-17(13-22(20)27)16-6-10-19(28-2)11-7-16/h4-11,14,17H,3,12-13H2,1-2H3,(H,24,25,26)/t17-/m1/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)=83.3863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -5.77687  SlogP: 4.70384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376522  Sterimol/B1: 2.42774  Sterimol/B2: 3.29699  Sterimol/B3: 5.20888
  Sterimol/B4: 5.98096  Sterimol/L: 22.5228 
 
 Surface and Volume Properties
  Accessible surface: 666.794  Positive charged surface: 458.368  Negative charged surface: 208.426  Volume: 370
  Hydrophobic surface: 546.961  Hydrophilic surface: 119.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.