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


ENAMINE-ZINC06590965

 MMsINC code: MMs01682210
Type: Ionized
Formula: C23H33N4O+
SMILES:   O=C(Nc1c(cccc1C(C)C)C(C)C)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C23H32N4O/c1-17(2)19-8-7-9-20(18(3)4)23(19)25-22(28)16-26-12-14-27(15-13-26)21-10-5-6-11-24-21/h5-11,17-18H,12-16H2,1-4H3,(H,25,28)/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)=122.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.544 g/mol  logS: -4.766  SlogP: 2.672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779019  Sterimol/B1: 2.21947  Sterimol/B2: 3.13749  Sterimol/B3: 5.4221
  Sterimol/B4: 8.81461  Sterimol/L: 19.1242 
 
 Surface and Volume Properties
  Accessible surface: 705.343  Positive charged surface: 529.956  Negative charged surface: 175.387  Volume: 412
  Hydrophobic surface: 579.184  Hydrophilic surface: 126.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01682209
ENAMINE-ZINC06590965