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


FDA-ZINC00968273

 MMsINC code: MMs01725397
Type: Neutral
Formula: C20H31NO
SMILES:   OC(CCN1CCCCC1)(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2/t20-/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)=53.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.474 g/mol  logS: -4.18408  SlogP: 4.642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101033  Sterimol/B1: 2.54161  Sterimol/B2: 3.54628  Sterimol/B3: 4.08894
  Sterimol/B4: 9.68773  Sterimol/L: 14.8829 
 
 Surface and Volume Properties
  Accessible surface: 571.82  Positive charged surface: 442.824  Negative charged surface: 128.996  Volume: 330.5
  Hydrophobic surface: 550.361  Hydrophilic surface: 21.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01725398
FDA-ZINC00968273