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


NIH-ZINC04056861

MMsINC code: MMs02529552

Type: Neutral
Formula: C24H31FN4O
SMILES:   Fc1ccccc1N1CCN(CC1)C(CNC(=O)C1CCCCC1)c1cccnc1
InChI:   InChI=1/C24H31FN4O/c25-21-10-4-5-11-22(21)28-13-15-29(16-14-28)23(20-9-6-12-26-17-20)18-27-24(30)19-7-2-1-3-8-19/h4-6,9-12,17,19,23H,1-3,7-8,13-16,18H2,(H,27,30)/t23-/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)=159.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.537 g/mol  logS: -4.19085  SlogP: 3.876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609789  Sterimol/B1: 2.57701  Sterimol/B2: 3.17475  Sterimol/B3: 5.27142
  Sterimol/B4: 8.02865  Sterimol/L: 20.3707 
 
 Surface and Volume Properties
  Accessible surface: 703.818  Positive charged surface: 510.882  Negative charged surface: 192.936  Volume: 409.625
  Hydrophobic surface: 646.906  Hydrophilic surface: 56.912
 
 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: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02529553
NIH-ZINC04056861