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


FDA-ZINC03830627

 MMsINC code: MMs01726529
Type: Neutral
Formula: C22H27NO2
SMILES:   o1ncc2CC3(C4C(C5CCC(O)(C#C)C5(CC4)C)CCC3=Cc12)C
InChI:   InChI=1/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18-,20+,21+,22+/m0/s1

Download   format file 
Drug Similarity  
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)=132.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -5.56988  SlogP: 4.22098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191972  Sterimol/B1: 2.0616  Sterimol/B2: 4.84342  Sterimol/B3: 5.04287
  Sterimol/B4: 6.00771  Sterimol/L: 14.6758 
 
 Surface and Volume Properties
  Accessible surface: 539.057  Positive charged surface: 353.876  Negative charged surface: 185.181  Volume: 337.375
  Hydrophobic surface: 443.545  Hydrophilic surface: 95.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.