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


CHEMBRIDGE-ZINC01227997

 MMsINC code: MMs00691520
Type: Ionized
Formula: C20H34NO+
SMILES:   Oc1c(cc(cc1C(C)(C)C)C[NH+]1CCCCC1)C(C)(C)C
InChI:   InChI=1/C20H33NO/c1-19(2,3)16-12-15(14-21-10-8-7-9-11-21)13-17(18(16)22)20(4,5)6/h12-13,22H,7-11,14H2,1-6H3/p+1

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)=66.7392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.498 g/mol  logS: -5.0364  SlogP: 3.8224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14853  Sterimol/B1: 2.46265  Sterimol/B2: 3.76733  Sterimol/B3: 3.91622
  Sterimol/B4: 9.99106  Sterimol/L: 13.7068 
 
 Surface and Volume Properties
  Accessible surface: 592.905  Positive charged surface: 467.392  Negative charged surface: 125.513  Volume: 347.375
  Hydrophobic surface: 476.907  Hydrophilic surface: 115.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs00691519
CHEMBRIDGE-ZINC01227997