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


PUBCHEM-ZINC03736639

 MMsINC code: MMs03064072
Type: Ionized
Formula: C21H25N2O2+
SMILES:   O(C)c1c(cc(cc1C)C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1)C
InChI:   InChI=1/C21H24N2O2/c1-12-9-14(10-13(2)21(12)25-4)19-20-16(7-8-22-19)17-11-15(24-3)5-6-18(17)23-20/h5-6,9-11,19,22-23H,7-8H2,1-4H3/p+1/t19-/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)=66.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.443 g/mol  logS: -3.91728  SlogP: 3.10631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107843  Sterimol/B1: 2.45612  Sterimol/B2: 4.23833  Sterimol/B3: 6.03138
  Sterimol/B4: 6.58617  Sterimol/L: 18.1343 
 
 Surface and Volume Properties
  Accessible surface: 619.56  Positive charged surface: 472.99  Negative charged surface: 141.17  Volume: 348
  Hydrophobic surface: 549.214  Hydrophilic surface: 70.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03064071
PUBCHEM-ZINC03736639