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


COMGENEX-ZINC04762564

 MMsINC code: MMs01158689
Type: Ionized
Formula: C21H26N3O2+
SMILES:   O=C1N(c2ccc(cc2C)C)C(=Nc2c1cccc2)C([NH2+]CCOC)C
InChI:   InChI=1/C21H25N3O2/c1-14-9-10-19(15(2)13-14)24-20(16(3)22-11-12-26-4)23-18-8-6-5-7-17(18)21(24)25/h5-10,13,16,22H,11-12H2,1-4H3/p+1/t16-/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)=92.1081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -4.75611  SlogP: 2.59214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150899  Sterimol/B1: 2.33651  Sterimol/B2: 3.07245  Sterimol/B3: 4.9635
  Sterimol/B4: 11.6522  Sterimol/L: 15.0378 
 
 Surface and Volume Properties
  Accessible surface: 641.564  Positive charged surface: 452.221  Negative charged surface: 189.343  Volume: 364.75
  Hydrophobic surface: 580.194  Hydrophilic surface: 61.37
 
 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:


MMs01158688
COMGENEX-ZINC04762564