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


NIH-ZINC02972582

 MMsINC code: MMs02525327
Type: Neutral
Formula: C25H25FN4O3
SMILES:   Fc1ccc(N2CCN(CC2)C(CNC(=O)c2cc3OCOc3cc2)c2cccnc2)cc1
InChI:   InChI=1/C25H25FN4O3/c26-20-4-6-21(7-5-20)29-10-12-30(13-11-29)22(19-2-1-9-27-15-19)16-28-25(31)18-3-8-23-24(14-18)33-17-32-23/h1-9,14-15,22H,10-13,16-17H2,(H,28,31)/t22-/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)=201.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.498 g/mol  logS: -4.05933  SlogP: 3.3382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109665  Sterimol/B1: 2.78651  Sterimol/B2: 2.91126  Sterimol/B3: 5.2752
  Sterimol/B4: 12.0526  Sterimol/L: 16.527 
 
 Surface and Volume Properties
  Accessible surface: 713.73  Positive charged surface: 466.838  Negative charged surface: 246.893  Volume: 414.375
  Hydrophobic surface: 593.329  Hydrophilic surface: 120.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02525328
NIH-ZINC02972582