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


CHEMDIV-ZINC04116192

 MMsINC code: MMs00927624
Type: Neutral
Formula: C22H24N2O3
SMILES:   OC(=O)c1n(c2c(cccc2)c1CC(=O)N(CC)c1cc(ccc1)C)CC
InChI:   InChI=1/C22H24N2O3/c1-4-23(16-10-8-9-15(3)13-16)20(25)14-18-17-11-6-7-12-19(17)24(5-2)21(18)22(26)27/h6-13H,4-5,14H2,1-3H3,(H,26,27)

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)=80.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.74492  SlogP: 4.52979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169098  Sterimol/B1: 3.64654  Sterimol/B2: 4.22048  Sterimol/B3: 6.04634
  Sterimol/B4: 7.09187  Sterimol/L: 15.7145 
 
 Surface and Volume Properties
  Accessible surface: 632.216  Positive charged surface: 396.878  Negative charged surface: 232.188  Volume: 362.25
  Hydrophobic surface: 499.479  Hydrophilic surface: 132.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00927625
CHEMDIV-ZINC04116192