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


PUBCHEM-ZINC04515410

 MMsINC code: MMs03127271
Type: Neutral
Formula: C25H25FN4O
SMILES:   Fc1ccc(-n2nc(cc2C(=O)NC(CCc2ccccc2)C)-c2n(ccc2)C)cc1
InChI:   InChI=1/C25H25FN4O/c1-18(10-11-19-7-4-3-5-8-19)27-25(31)24-17-22(23-9-6-16-29(23)2)28-30(24)21-14-12-20(26)13-15-21/h3-9,12-18H,10-11H2,1-2H3,(H,27,31)/t18-/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)=84.2618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.5 g/mol  logS: -5.19238  SlogP: 5.12717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912677  Sterimol/B1: 2.17435  Sterimol/B2: 4.58344  Sterimol/B3: 6.58737
  Sterimol/B4: 10.184  Sterimol/L: 16.4273 
 
 Surface and Volume Properties
  Accessible surface: 720.541  Positive charged surface: 406.44  Negative charged surface: 314.101  Volume: 412
  Hydrophobic surface: 638.144  Hydrophilic surface: 82.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.