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


CHEMDIV-ZINC03895860

 MMsINC code: MMs00917633
Type: Neutral
Formula: C22H34N2O2
SMILES:   O=C(NC(CC(C)C)C(=O)Nc1cc(ccc1)CC)C1CCC(CC1)C
InChI:   InChI=1/C22H34N2O2/c1-5-17-7-6-8-19(14-17)23-22(26)20(13-15(2)3)24-21(25)18-11-9-16(4)10-12-18/h6-8,14-16,18,20H,5,9-13H2,1-4H3,(H,23,26)(H,24,25)/t16-,18+,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)=93.0891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.526 g/mol  logS: -6.67784  SlogP: 4.54467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709391  Sterimol/B1: 3.21121  Sterimol/B2: 4.624  Sterimol/B3: 5.66651
  Sterimol/B4: 6.26808  Sterimol/L: 17.7739 
 
 Surface and Volume Properties
  Accessible surface: 667.697  Positive charged surface: 481.089  Negative charged surface: 186.607  Volume: 382.25
  Hydrophobic surface: 552.515  Hydrophilic surface: 115.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.