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


CHEMDIV-ZINC04792194

 MMsINC code: MMs00956472
Type: Neutral
Formula: C21H27FN4O
SMILES:   Fc1ccccc1N1CCN(CC1)CCCNC(=O)Nc1ccccc1C
InChI:   InChI=1/C21H27FN4O/c1-17-7-2-4-9-19(17)24-21(27)23-11-6-12-25-13-15-26(16-14-25)20-10-5-3-8-18(20)22/h2-5,7-10H,6,11-16H2,1H3,(H2,23,24,27)

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)=131.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.472 g/mol  logS: -3.85389  SlogP: 3.46792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026044  Sterimol/B1: 2.07804  Sterimol/B2: 3.3448  Sterimol/B3: 3.64456
  Sterimol/B4: 6.5484  Sterimol/L: 22.4769 
 
 Surface and Volume Properties
  Accessible surface: 680.413  Positive charged surface: 469.177  Negative charged surface: 211.236  Volume: 369.375
  Hydrophobic surface: 614.306  Hydrophilic surface: 66.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00956473
CHEMDIV-ZINC04792194