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


PUBCHEM-ZINC03876054

 MMsINC code: MMs03083199
Type: Neutral
Formula: C21H33NO3
SMILES:   O(C)c1cc2C3N(CC(CC(C)C)C(O)(C3)CC)CCc2cc1OC
InChI:   InChI=1/C21H33NO3/c1-6-21(23)12-18-17-11-20(25-5)19(24-4)10-15(17)7-8-22(18)13-16(21)9-14(2)3/h10-11,14,16,18,23H,6-9,12-13H2,1-5H3/t16-,18-,21-/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)=112.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.499 g/mol  logS: -4.16721  SlogP: 3.90557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08288  Sterimol/B1: 2.20863  Sterimol/B2: 2.47832  Sterimol/B3: 5.04648
  Sterimol/B4: 7.96899  Sterimol/L: 17.0573 
 
 Surface and Volume Properties
  Accessible surface: 608.106  Positive charged surface: 480.218  Negative charged surface: 127.888  Volume: 361.375
  Hydrophobic surface: 498.526  Hydrophilic surface: 109.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03083200
PUBCHEM-ZINC03876054