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


PUBCHEM-ZINC05847939

 MMsINC code: MMs03414888
Type: Neutral
Formula: C25H24N3O+
SMILES:   O=C(NC(Cc1ccccc1)c1[n+](c2c([nH]1)cccc2)CC=C)c1ccccc1
InChI:   InChI=1/C25H23N3O/c1-2-17-28-23-16-10-9-15-21(23)26-24(28)22(18-19-11-5-3-6-12-19)27-25(29)20-13-7-4-8-14-20/h2-16,22H,1,17-18H2,(H,27,29)/p+1/t22-/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)=100.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.487 g/mol  logS: -5.74565  SlogP: 4.71707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934385  Sterimol/B1: 2.82263  Sterimol/B2: 3.10088  Sterimol/B3: 4.31229
  Sterimol/B4: 9.80451  Sterimol/L: 15.969 
 
 Surface and Volume Properties
  Accessible surface: 648.498  Positive charged surface: 376.941  Negative charged surface: 271.558  Volume: 389.5
  Hydrophobic surface: 554.379  Hydrophilic surface: 94.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: no related molecules available.