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


PUBCHEM-ZINC05924156

 MMsINC code: MMs03445472
Type: Neutral
Formula: C20H24N2O3
SMILES:   OC1(n2c3C4N(CCCC4(C1)CC)CCc3c1c2cccc1)C(O)=O
InChI:   InChI=1/C20H24N2O3/c1-2-19-9-5-10-21-11-8-14-13-6-3-4-7-15(13)22(16(14)17(19)21)20(25,12-19)18(23)24/h3-4,6-7,17,25H,2,5,8-12H2,1H3,(H,23,24)/t17-,19+,20+/m1/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)=112.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -3.3226  SlogP: 3.27107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173552  Sterimol/B1: 3.85501  Sterimol/B2: 4.19372  Sterimol/B3: 4.24621
  Sterimol/B4: 6.99877  Sterimol/L: 13.9263 
 
 Surface and Volume Properties
  Accessible surface: 512.226  Positive charged surface: 352.141  Negative charged surface: 155.879  Volume: 320.75
  Hydrophobic surface: 388.016  Hydrophilic surface: 124.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.