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


IBS-ZINC05145073

 MMsINC code: MMs01924258
Type: Neutral
Formula: C24H21N3O3
SMILES:   O1C=2N=CN(CCO)C(=N)C=2C(c2c1c1c(cc2)cccc1)c1ccc(OC)cc1
InChI:   InChI=1/C24H21N3O3/c1-29-17-9-6-16(7-10-17)20-19-11-8-15-4-2-3-5-18(15)22(19)30-24-21(20)23(25)27(12-13-28)14-26-24/h2-11,14,20,25,28H,12-13H2,1H3/b25-23+/t20-/m1/s1

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)=92.6461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -6.73898  SlogP: 3.89777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191946  Sterimol/B1: 2.14502  Sterimol/B2: 2.47598  Sterimol/B3: 6.03656
  Sterimol/B4: 10.7078  Sterimol/L: 16.1768 
 
 Surface and Volume Properties
  Accessible surface: 651.603  Positive charged surface: 437.47  Negative charged surface: 202.723  Volume: 378.875
  Hydrophobic surface: 515.491  Hydrophilic surface: 136.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.