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


MDPI-ZINC03844097

 MMsINC code: MMs02177318
Type: Neutral
Formula: C20H29NO
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(CC(CC1)C#N)CC3)C
InChI:   InChI=1/C20H29NO/c1-19-9-7-13(12-21)11-14(19)3-4-15-16-5-6-18(22)20(16,2)10-8-17(15)19/h13-17H,3-11H2,1-2H3/t13-,14+,15+,16-,17+,19-,20-/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)=111.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.458 g/mol  logS: -5.5099  SlogP: 4.73798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156656  Sterimol/B1: 2.41795  Sterimol/B2: 2.54652  Sterimol/B3: 4.72229
  Sterimol/B4: 6.10351  Sterimol/L: 15.2268 
 
 Surface and Volume Properties
  Accessible surface: 501.234  Positive charged surface: 339.2  Negative charged surface: 162.034  Volume: 314.125
  Hydrophobic surface: 359.837  Hydrophilic surface: 141.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.