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


CHEMDIV-ZINC04678362

 MMsINC code: MMs00941701
Type: Neutral
Formula: C19H22N3+
SMILES:   [nH+]1cc(n(C)c1NCc1ccc(cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C19H21N3/c1-14-4-8-16(9-5-14)12-20-19-21-13-18(22(19)3)17-10-6-15(2)7-11-17/h4-11,13H,12H2,1-3H3,(H,20,21)/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)=25.1446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.406 g/mol  logS: -5.36784  SlogP: 4.36074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430522  Sterimol/B1: 2.3601  Sterimol/B2: 3.31211  Sterimol/B3: 4.11115
  Sterimol/B4: 5.57276  Sterimol/L: 19.5192 
 
 Surface and Volume Properties
  Accessible surface: 595.276  Positive charged surface: 419.014  Negative charged surface: 176.262  Volume: 314.625
  Hydrophobic surface: 514.062  Hydrophilic surface: 81.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:  
   

Ions/Tautomers related molecules


MMs00941702
CHEMDIV-ZINC04678362