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


IBS-ZINC05345525

 MMsINC code: MMs01941291
Type: Neutral
Formula: C25H21N3O3
SMILES:   O1C=2N=CN(Cc3ccccc3)C(=N)C=2C(c2c1cc(O)cc2)c1ccccc1OC
InChI:   InChI=1/C25H21N3O3/c1-30-20-10-6-5-9-18(20)22-19-12-11-17(29)13-21(19)31-25-23(22)24(26)28(15-27-25)14-16-7-3-2-4-8-16/h2-13,15,22,26,29H,14H2,1H3/b26-24+/t22-/m0/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)=86.1678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -6.46959  SlogP: 4.92447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202103  Sterimol/B1: 2.18614  Sterimol/B2: 2.54128  Sterimol/B3: 6.59722
  Sterimol/B4: 10.0508  Sterimol/L: 15.1719 
 
 Surface and Volume Properties
  Accessible surface: 652.332  Positive charged surface: 414.323  Negative charged surface: 238.009  Volume: 393.75
  Hydrophobic surface: 531.524  Hydrophilic surface: 120.808
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.