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


CHEMDIV-ZINC04733272

 MMsINC code: MMs00945704
Type: Neutral
Formula: C22H27N3O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NC(CC)C)c1cccnc1
InChI:   InChI=1/C22H27N3O4/c1-6-13(2)24-21(26)19-15-10-17(28-4)18(29-5)11-16(15)22(27)25(3)20(19)14-8-7-9-23-12-14/h7-13,19-20H,6H2,1-5H3,(H,24,26)/t13-,19+,20-/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)=113.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -3.12273  SlogP: 3.0195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373216  Sterimol/B1: 4.36252  Sterimol/B2: 5.86943  Sterimol/B3: 6.10352
  Sterimol/B4: 6.54868  Sterimol/L: 14.4626 
 
 Surface and Volume Properties
  Accessible surface: 654.27  Positive charged surface: 502.883  Negative charged surface: 151.387  Volume: 384.75
  Hydrophobic surface: 537.174  Hydrophilic surface: 117.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.