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


NCID-ZINC04972482

 MMsINC code: MMs02421206
Type: Neutral
Formula: C19H31NO2
SMILES:   OC1CCC2C3C(CCC12C)C1(CC(N)C(=O)CC1CC3)C
InChI:   InChI=1/C19H31NO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-16(21)15(20)10-19(11,14)2/h11-15,17,22H,3-10,20H2,1-2H3/t11-,12+,13-,14-,15-,17-,18+,19-/m0/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)=140.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.462 g/mol  logS: -4.0426  SlogP: 2.8963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271085  Sterimol/B1: 2.42364  Sterimol/B2: 3.77822  Sterimol/B3: 5.15232
  Sterimol/B4: 5.82665  Sterimol/L: 13.002 
 
 Surface and Volume Properties
  Accessible surface: 484.405  Positive charged surface: 362.559  Negative charged surface: 121.846  Volume: 310.875
  Hydrophobic surface: 333.371  Hydrophilic surface: 151.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.