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


ENAMINE-ZINC03225244

 MMsINC code: MMs01315665
Type: Tautomer
Formula: C22H19N3
SMILES:   n12c(nc3c1cccc3)-c1c(NC2c2cc(ccc2C)C)cccc1
InChI:   InChI=1/C22H19N3/c1-14-11-12-15(2)17(13-14)22-23-18-8-4-3-7-16(18)21-24-19-9-5-6-10-20(19)25(21)22/h3-13,22-23H,1-2H3/t22-/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)=95.1996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.415 g/mol  logS: -6.92602  SlogP: 5.38804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.432745  Sterimol/B1: 2.11126  Sterimol/B2: 3.63869  Sterimol/B3: 7.67259
  Sterimol/B4: 8.10354  Sterimol/L: 13.3447 
 
 Surface and Volume Properties
  Accessible surface: 563.271  Positive charged surface: 327.438  Negative charged surface: 235.833  Volume: 327.375
  Hydrophobic surface: 526.665  Hydrophilic surface: 36.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01315664
ENAMINE-ZINC03225244