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


PUBCHEM-ZINC06067715

 MMsINC code: MMs03520662
Type: Neutral
Formula: C19H27NO2
SMILES:   OC1CC2C3C(CCC2(C)C1NC)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C19H27NO2/c1-19-8-7-14-13-6-4-12(21)9-11(13)3-5-15(14)16(19)10-17(22)18(19)20-2/h4,6,9,14-18,20-22H,3,5,7-8,10H2,1-2H3/t14-,15+,16+,17-,18+,19+/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)=107.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.43 g/mol  logS: -3.78356  SlogP: 2.80707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978279  Sterimol/B1: 2.0689  Sterimol/B2: 4.05232  Sterimol/B3: 4.11842
  Sterimol/B4: 5.2148  Sterimol/L: 15.9168 
 
 Surface and Volume Properties
  Accessible surface: 517.507  Positive charged surface: 392.39  Negative charged surface: 125.117  Volume: 307.125
  Hydrophobic surface: 399.097  Hydrophilic surface: 118.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03520663
PUBCHEM-ZINC06067715