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


COMGENEX-ZINC06869323

 MMsINC code: MMs01217745
Type: Neutral
Formula: C18H26N4O
SMILES:   O=C(NCCN(C)C)c1cnn(c1C(C)C)-c1ccc(cc1)C
InChI:   InChI=1/C18H26N4O/c1-13(2)17-16(18(23)19-10-11-21(4)5)12-20-22(17)15-8-6-14(3)7-9-15/h6-9,12-13H,10-11H2,1-5H3,(H,19,23)

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)=99.7511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.433 g/mol  logS: -2.77366  SlogP: 2.59552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361447  Sterimol/B1: 3.09177  Sterimol/B2: 3.78726  Sterimol/B3: 4.18853
  Sterimol/B4: 5.29867  Sterimol/L: 19.4379 
 
 Surface and Volume Properties
  Accessible surface: 609.785  Positive charged surface: 450.933  Negative charged surface: 158.852  Volume: 331.25
  Hydrophobic surface: 528.621  Hydrophilic surface: 81.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs01217746
COMGENEX-ZINC06869323