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


COMGENEX-ZINC06689878

 MMsINC code: MMs01185063
Type: Neutral
Formula: C20H27FN4O2
SMILES:   Fc1ccc(cc1)Cn1ccnc1CN(CC1OCCC1)C(=O)NC(C)C
InChI:   InChI=1/C20H27FN4O2/c1-15(2)23-20(26)25(13-18-4-3-11-27-18)14-19-22-9-10-24(19)12-16-5-7-17(21)8-6-16/h5-10,15,18H,3-4,11-14H2,1-2H3,(H,23,26)/t18-/m0/s1

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)=47.5459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.46 g/mol  logS: -3.00861  SlogP: 3.7023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109599  Sterimol/B1: 3.74009  Sterimol/B2: 4.14212  Sterimol/B3: 6.47966
  Sterimol/B4: 6.61115  Sterimol/L: 16.6364 
 
 Surface and Volume Properties
  Accessible surface: 639.156  Positive charged surface: 452.106  Negative charged surface: 187.049  Volume: 371
  Hydrophobic surface: 538.46  Hydrophilic surface: 100.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.