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


ENAMINE-ZINC06508439

 MMsINC code: MMs01664965
Type: Ionized
Formula: C22H31N4O2+
SMILES:   O(C(C(=O)N1CC[NH+](CC1)Cc1ccccc1)C)c1nc(nc(c1)C)C(C)C
InChI:   InChI=1/C22H30N4O2/c1-16(2)21-23-17(3)14-20(24-21)28-18(4)22(27)26-12-10-25(11-13-26)15-19-8-6-5-7-9-19/h5-9,14,16,18H,10-13,15H2,1-4H3/p+1/t18-/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)=71.0417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -3.54263  SlogP: 1.86942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621001  Sterimol/B1: 3.3687  Sterimol/B2: 4.17258  Sterimol/B3: 4.42974
  Sterimol/B4: 6.87617  Sterimol/L: 18.7121 
 
 Surface and Volume Properties
  Accessible surface: 705.625  Positive charged surface: 497.248  Negative charged surface: 208.377  Volume: 400.625
  Hydrophobic surface: 578.933  Hydrophilic surface: 126.692
 
 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:


MMs01664964
ENAMINE-ZINC06508439