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


COMGENEX-ZINC04608403

 MMsINC code: MMs01152213
Type: Neutral
Formula: C21H26FN5O
SMILES:   Fc1ccc(cc1)C(=O)N1Cc2c(nc(nc2N2CCN(CC2)CC)C)CC1
InChI:   InChI=1/C21H26FN5O/c1-3-25-10-12-26(13-11-25)20-18-14-27(9-8-19(18)23-15(2)24-20)21(28)16-4-6-17(22)7-5-16/h4-7H,3,8-14H2,1-2H3

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)=135.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.471 g/mol  logS: -3.33245  SlogP: 2.53089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144405  Sterimol/B1: 3.36717  Sterimol/B2: 4.30252  Sterimol/B3: 6.54051
  Sterimol/B4: 7.32028  Sterimol/L: 14.6425 
 
 Surface and Volume Properties
  Accessible surface: 626.226  Positive charged surface: 444.125  Negative charged surface: 182.101  Volume: 370.375
  Hydrophobic surface: 539.009  Hydrophilic surface: 87.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01152214
COMGENEX-ZINC04608403