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


IBS-ZINC04089688

 MMsINC code: MMs01880154
Type: Neutral
Formula: C21H22N3+
SMILES:   [NH+]1(CCc2c([nH]c3c2cccc3)C1c1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C21H21N3/c1-2-24-12-11-16-14-7-4-6-10-19(14)23-20(16)21(24)17-13-22-18-9-5-3-8-15(17)18/h3-10,13,21-23H,2,11-12H2,1H3/p+1/t21-/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)=40.5223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.428 g/mol  logS: -4.24364  SlogP: 3.29497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131549  Sterimol/B1: 2.23349  Sterimol/B2: 4.02956  Sterimol/B3: 4.35367
  Sterimol/B4: 9.21039  Sterimol/L: 15.0743 
 
 Surface and Volume Properties
  Accessible surface: 569.354  Positive charged surface: 372.494  Negative charged surface: 191.19  Volume: 325.375
  Hydrophobic surface: 482.983  Hydrophilic surface: 86.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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:  
   

Ions/Tautomers related molecules


MMs01880155
IBS-ZINC04089688