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


PUBCHEM-ZINC03640623

 MMsINC code: MMs03031122
Type: Neutral
Formula: C17H27NO
SMILES:   Oc1cc(ccc1)C1(CCN(C)C1CCC)CCC
InChI:   InChI=1/C17H27NO/c1-4-7-16-17(10-5-2,11-12-18(16)3)14-8-6-9-15(19)13-14/h6,8-9,13,16,19H,4-5,7,10-12H2,1-3H3/t16-,17-/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)=125.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -3.45743  SlogP: 3.9343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357348  Sterimol/B1: 2.37128  Sterimol/B2: 3.90312  Sterimol/B3: 5.93998
  Sterimol/B4: 6.92275  Sterimol/L: 13.1143 
 
 Surface and Volume Properties
  Accessible surface: 511.211  Positive charged surface: 373.788  Negative charged surface: 137.423  Volume: 285.125
  Hydrophobic surface: 406.492  Hydrophilic surface: 104.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03031123
PUBCHEM-ZINC03640623