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


IFLAB-ZINC05259423

MMsINC code: MMs02088298

Type: Neutral
Formula: C23H23N5O3
SMILES:   O1c2cc(ccc2OC1)C(=O)Nc1ccc(cc1)-c1nnc(N2CCN(CC2)C)cc1
InChI:   InChI=1/C23H23N5O3/c1-27-10-12-28(13-11-27)22-9-7-19(25-26-22)16-2-5-18(6-3-16)24-23(29)17-4-8-20-21(14-17)31-15-30-20/h2-9,14H,10-13,15H2,1H3,(H,24,29)

Download   format file 
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)=184.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.469 g/mol  logS: -4.72523  SlogP: 2.8764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115613  Sterimol/B1: 2.74873  Sterimol/B2: 2.80829  Sterimol/B3: 3.51997
  Sterimol/B4: 5.50942  Sterimol/L: 24.4637 
 
 Surface and Volume Properties
  Accessible surface: 701.015  Positive charged surface: 475.76  Negative charged surface: 220.065  Volume: 393.25
  Hydrophobic surface: 555.124  Hydrophilic surface: 145.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02088299
IFLAB-ZINC05259423