MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00199152

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1cc(\N=C\c3ccccc3O)ccc1O)cc(cc2)CC

InChI:

InChI=1/C22H18N2O3/c1-2-14-7-10-21-18(11-14)24-22(27-21)17-12-16(8-9-20(17)26)23-13-15-5-3-4-6-19(15)25/h3-13,25-26H,2H2,1H3/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6187 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.89053	SlogP: 5.21897	Reactive groups: 0

Topological Properties
Globularity: 0.018172	Sterimol/B1: 2.40946	Sterimol/B2: 3.7832	Sterimol/B3: 3.94812
Sterimol/B4: 6.37393	Sterimol/L: 20.7981

Surface and Volume Properties
Accessible surface: 645.797	Positive charged surface: 403.048	Negative charged surface: 242.748	Volume: 348
Hydrophobic surface: 497.93	Hydrophilic surface: 147.867

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.