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


NCID-ZINC04726326

 MMsINC code: MMs02398322
Type: Neutral
Formula: C23H35NO2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(NC(=O)C)CC1)CC3)C)C#C
InChI:   InChI=1/C23H35NO2/c1-5-23(26)13-10-20-18-7-6-16-14-17(24-15(2)25)8-11-21(16,3)19(18)9-12-22(20,23)4/h1,16-20,26H,6-14H2,2-4H3,(H,24,25)/t16-,17-,18-,19+,20-,21-,22-,23-/m1/s1

Download   format file 
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)=136.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.538 g/mol  logS: -5.95354  SlogP: 3.89811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119289  Sterimol/B1: 3.03668  Sterimol/B2: 4.48045  Sterimol/B3: 5.08222
  Sterimol/B4: 5.27881  Sterimol/L: 17.1947 
 
 Surface and Volume Properties
  Accessible surface: 598.649  Positive charged surface: 409.32  Negative charged surface: 189.329  Volume: 372.625
  Hydrophobic surface: 482.012  Hydrophilic surface: 116.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.