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


CHEMBRIDGE-ZINC04980916

 MMsINC code: MMs00818238
Type: Ionized
Formula: C19H24N3O2+
SMILES:   O=[N+]([O-])c1cc(ccc1)C[NH+]1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C19H23N3O2/c1-15-6-7-16(2)19(12-15)21-10-8-20(9-11-21)14-17-4-3-5-18(13-17)22(23)24/h3-7,12-13H,8-11,14H2,1-2H3/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)=116.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -4.52715  SlogP: 2.38314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879527  Sterimol/B1: 2.17313  Sterimol/B2: 4.3215  Sterimol/B3: 4.37429
  Sterimol/B4: 7.40206  Sterimol/L: 17.3518 
 
 Surface and Volume Properties
  Accessible surface: 588.924  Positive charged surface: 366.473  Negative charged surface: 222.451  Volume: 333.875
  Hydrophobic surface: 478.513  Hydrophilic surface: 110.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00818237
CHEMBRIDGE-ZINC04980916