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


CHEMDIV-ZINC03647651

 MMsINC code: MMs00913667
Type: Neutral
Formula: C24H23N3O3
SMILES:   o1c2cccnc2nc1-c1cc(NC(=O)COc2ccc(cc2)C(CC)C)ccc1
InChI:   InChI=1/C24H23N3O3/c1-3-16(2)17-9-11-20(12-10-17)29-15-22(28)26-19-7-4-6-18(14-19)24-27-23-21(30-24)8-5-13-25-23/h4-14,16H,3,15H2,1-2H3,(H,26,28)/t16-/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)=115.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -9.21842  SlogP: 5.4208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016074  Sterimol/B1: 2.56749  Sterimol/B2: 4.04857  Sterimol/B3: 6.15121
  Sterimol/B4: 6.52929  Sterimol/L: 22.2378 
 
 Surface and Volume Properties
  Accessible surface: 726.536  Positive charged surface: 459.947  Negative charged surface: 266.589  Volume: 391.25
  Hydrophobic surface: 570.051  Hydrophilic surface: 156.485
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.