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


CHEMDIV-ZINC04116220

 MMsINC code: MMs00927639
Type: Neutral
Formula: C22H24N2O3
SMILES:   OC(=O)c1n(c2c(cccc2)c1CC(=O)N(CCC)c1cc(ccc1)C)C
InChI:   InChI=1/C22H24N2O3/c1-4-12-24(16-9-7-8-15(2)13-16)20(25)14-18-17-10-5-6-11-19(17)23(3)21(18)22(26)27/h5-11,13H,4,12,14H2,1-3H3,(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)=82.6274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.61948  SlogP: 4.52979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28896  Sterimol/B1: 2.11294  Sterimol/B2: 4.01638  Sterimol/B3: 7.06557
  Sterimol/B4: 9.30817  Sterimol/L: 14.4237 
 
 Surface and Volume Properties
  Accessible surface: 640.701  Positive charged surface: 412.717  Negative charged surface: 223.905  Volume: 364.125
  Hydrophobic surface: 527.048  Hydrophilic surface: 113.653
 
 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


MMs00927640
CHEMDIV-ZINC04116220