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


COMGENEX-ZINC00250973

 MMsINC code: MMs01120858
Type: Ionized
Formula: C20H24N3O+
SMILES:   O=C1N(C(=Nc2c1cccc2)C([NH2+]C)CC)c1ccc(cc1)CC
InChI:   InChI=1/C20H23N3O/c1-4-14-10-12-15(13-11-14)23-19(17(5-2)21-3)22-18-9-7-6-8-16(18)20(23)24/h6-13,17,21H,4-5H2,1-3H3/p+1/t17-/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)=78.4661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.432 g/mol  logS: -5.16999  SlogP: 2.91117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118116  Sterimol/B1: 3.93076  Sterimol/B2: 4.16539  Sterimol/B3: 4.79399
  Sterimol/B4: 6.11911  Sterimol/L: 16.5656 
 
 Surface and Volume Properties
  Accessible surface: 588.301  Positive charged surface: 406.473  Negative charged surface: 181.828  Volume: 337.125
  Hydrophobic surface: 477.41  Hydrophilic surface: 110.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01120857
COMGENEX-ZINC00250973