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


PUBCHEM-ZINC05832044

 MMsINC code: MMs03406044
Type: Ionized
Formula: C20H25N2O+
SMILES:   OC1C23C(N(c4c2cccc4)C)C2[NH+]4C/C(/C(C1C4C3)C2)=C\C
InChI:   InChI=1/C20H24N2O/c1-3-11-10-22-15-8-12(11)17-16(22)9-20(19(17)23)13-6-4-5-7-14(13)21(2)18(15)20/h3-7,12,15-19,23H,8-10H2,1-2H3/p+1/b11-3+/t12-,15-,16-,17-,18+,19+,20+/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)=106.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.433 g/mol  logS: -2.58417  SlogP: 0.7391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128905  Sterimol/B1: 3.4105  Sterimol/B2: 4.13346  Sterimol/B3: 4.14931
  Sterimol/B4: 5.02222  Sterimol/L: 15.5933 
 
 Surface and Volume Properties
  Accessible surface: 519.732  Positive charged surface: 395.389  Negative charged surface: 124.343  Volume: 315
  Hydrophobic surface: 455.998  Hydrophilic surface: 63.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 7
 
 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:


MMs03406043
PUBCHEM-ZINC05832044