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


CHEMDIV-ZINC02974874

 MMsINC code: MMs00900291
Type: Neutral
Formula: C25H25FN4O
SMILES:   Fc1ccc(-n2cc(c3c2ncnc3N2CCCCC2CCO)-c2ccccc2)cc1
InChI:   InChI=1/C25H25FN4O/c26-19-9-11-21(12-10-19)30-16-22(18-6-2-1-3-7-18)23-24(27-17-28-25(23)30)29-14-5-4-8-20(29)13-15-31/h1-3,6-7,9-12,16-17,20,31H,4-5,8,13-15H2/t20-/m1/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)=135.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.5 g/mol  logS: -7.24598  SlogP: 4.9679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2067  Sterimol/B1: 2.17409  Sterimol/B2: 4.94493  Sterimol/B3: 5.36214
  Sterimol/B4: 9.04123  Sterimol/L: 16.8509 
 
 Surface and Volume Properties
  Accessible surface: 655.811  Positive charged surface: 429.606  Negative charged surface: 224.583  Volume: 401.875
  Hydrophobic surface: 543.832  Hydrophilic surface: 111.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.