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


COMGENEX-ZINC04346083

 MMsINC code: MMs01131507
Type: Ionized
Formula: C21H26N3O2+
SMILES:   O=C1N(C(=Nc2c1cccc2)C([NH2+]CCOC)CC)c1cc(ccc1)C
InChI:   InChI=1/C21H25N3O2/c1-4-18(22-12-13-26-3)20-23-19-11-6-5-10-17(19)21(25)24(20)16-9-7-8-15(2)14-16/h5-11,14,18,22H,4,12-13H2,1-3H3/p+1/t18-/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)=86.9535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -4.79741  SlogP: 2.67382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162781  Sterimol/B1: 2.4407  Sterimol/B2: 4.65964  Sterimol/B3: 6.89278
  Sterimol/B4: 8.39122  Sterimol/L: 15.627 
 
 Surface and Volume Properties
  Accessible surface: 640.756  Positive charged surface: 453.128  Negative charged surface: 187.628  Volume: 363
  Hydrophobic surface: 577.082  Hydrophilic surface: 63.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01131506
COMGENEX-ZINC04346083