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


COMGENEX-ZINC06690764

 MMsINC code: MMs01186280
Type: Neutral
Formula: C21H28FN3O
SMILES:   Fc1cc(ccc1)Cn1ccnc1CN(C(=O)C1CCCC1)CC(C)C
InChI:   InChI=1/C21H28FN3O/c1-16(2)13-25(21(26)18-7-3-4-8-18)15-20-23-10-11-24(20)14-17-6-5-9-19(22)12-17/h5-6,9-12,16,18H,3-4,7-8,13-15H2,1-2H3

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)=78.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.473 g/mol  logS: -3.888  SlogP: 4.7781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220484  Sterimol/B1: 3.49992  Sterimol/B2: 4.14091  Sterimol/B3: 6.85339
  Sterimol/B4: 7.26536  Sterimol/L: 15.1094 
 
 Surface and Volume Properties
  Accessible surface: 620.036  Positive charged surface: 425.73  Negative charged surface: 194.306  Volume: 360
  Hydrophobic surface: 540.25  Hydrophilic surface: 79.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.