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


PUBCHEM-ZINC00596772

 MMsINC code: MMs02711213
Type: Neutral
Formula: C22H29N3O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)-c1nn(c2ncccc12)CCO)C(C)(C)C
InChI:   InChI=1/C22H29N3O2/c1-21(2,3)16-12-14(13-17(19(16)27)22(4,5)6)18-15-8-7-9-23-20(15)25(24-18)10-11-26/h7-9,12-13,26-27H,10-11H2,1-6H3

Download   format file 
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)=131.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.493 g/mol  logS: -6.78348  SlogP: 4.6576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130369  Sterimol/B1: 2.39321  Sterimol/B2: 3.22657  Sterimol/B3: 5.00152
  Sterimol/B4: 9.58135  Sterimol/L: 14.2097 
 
 Surface and Volume Properties
  Accessible surface: 649.733  Positive charged surface: 456.464  Negative charged surface: 188.23  Volume: 377.75
  Hydrophobic surface: 459.74  Hydrophilic surface: 189.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.