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


PUBCHEM-ZINC06556577

 MMsINC code: MMs03794469
Type: Neutral
Formula: C18H18FN5O
SMILES:   Fc1ccc(cc1)CC(C(=O)Nc1cc(cc(c1)C)C)c1[nH]nnn1
InChI:   InChI=1/C18H18FN5O/c1-11-7-12(2)9-15(8-11)20-18(25)16(17-21-23-24-22-17)10-13-3-5-14(19)6-4-13/h3-9,16H,10H2,1-2H3,(H,20,25)(H,21,22,23,24)/t16-/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)=72.8497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.374 g/mol  logS: -4.14549  SlogP: 2.92061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412154  Sterimol/B1: 2.81217  Sterimol/B2: 3.43285  Sterimol/B3: 3.61046
  Sterimol/B4: 6.97755  Sterimol/L: 17.1613 
 
 Surface and Volume Properties
  Accessible surface: 584.814  Positive charged surface: 304.6  Negative charged surface: 250.629  Volume: 316.375
  Hydrophobic surface: 487.67  Hydrophilic surface: 97.144
 
 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


MMs03794470
PUBCHEM-ZINC06556577