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


COMGENEX-ZINC04706176

 MMsINC code: MMs01153096
Type: Neutral
Formula: C21H24FN5O
SMILES:   Fc1ccc(-n2nc(cc2C(=O)NCCN2CCCC2)-c2n(ccc2)C)cc1
InChI:   InChI=1/C21H24FN5O/c1-25-11-4-5-19(25)18-15-20(21(28)23-10-14-26-12-2-3-13-26)27(24-18)17-8-6-16(22)7-9-17/h4-9,11,15H,2-3,10,12-14H2,1H3,(H,23,28)

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)=75.9372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.455 g/mol  logS: -3.2843  SlogP: 3.2017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309823  Sterimol/B1: 2.89302  Sterimol/B2: 2.94481  Sterimol/B3: 3.29841
  Sterimol/B4: 12.0539  Sterimol/L: 17.485 
 
 Surface and Volume Properties
  Accessible surface: 683.007  Positive charged surface: 451.992  Negative charged surface: 231.015  Volume: 369.125
  Hydrophobic surface: 604.519  Hydrophilic surface: 78.488
 
 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


MMs01153097
COMGENEX-ZINC04706176