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


PUBCHEM-ZINC06045804

MMsINC code: MMs03512341

Type: Ionized
Formula: C20H18N3+
SMILES:   [NH2+]1CCc2c([nH]c3c2cccc3)C1c1c2c(ncc1)cccc2
InChI:   InChI=1/C20H17N3/c1-3-7-17-13(5-1)15(9-11-21-17)19-20-16(10-12-22-19)14-6-2-4-8-18(14)23-20/h1-9,11,19,22-23H,10,12H2/p+1/t19-/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)=58.4769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.385 g/mol  logS: -4.08412  SlogP: 3.02047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126559  Sterimol/B1: 3.73122  Sterimol/B2: 3.88103  Sterimol/B3: 5.08669
  Sterimol/B4: 6.56618  Sterimol/L: 15.8724 
 
 Surface and Volume Properties
  Accessible surface: 539.117  Positive charged surface: 358.447  Negative charged surface: 171.923  Volume: 303.75
  Hydrophobic surface: 464.406  Hydrophilic surface: 74.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03512340
PUBCHEM-ZINC06045804