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


IBS-ZINC06661310

 MMsINC code: MMs01961747
Type: Neutral
Formula: C20H24FN5O2
SMILES:   Fc1ccccc1C(=O)NC(C(=O)N1CCC2(NCCc3[nH]cnc23)CC1)C
InChI:   InChI=1/C20H24FN5O2/c1-13(25-18(27)14-4-2-3-5-15(14)21)19(28)26-10-7-20(8-11-26)17-16(6-9-24-20)22-12-23-17/h2-5,12-13,24H,6-11H2,1H3,(H,22,23)(H,25,27)/t13-/m0/s1

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)=90.4032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.443 g/mol  logS: -3.40093  SlogP: 1.64217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826808  Sterimol/B1: 2.09323  Sterimol/B2: 3.48265  Sterimol/B3: 5.06949
  Sterimol/B4: 8.35281  Sterimol/L: 18.2181 
 
 Surface and Volume Properties
  Accessible surface: 628.61  Positive charged surface: 435.34  Negative charged surface: 193.27  Volume: 357.125
  Hydrophobic surface: 496.024  Hydrophilic surface: 132.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01961748
IBS-ZINC06661310