MMsINC Database Search


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

MMsINC code: MMs01935258

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O(c1ccccc1OCC)c1nc(nc2c1cccc2)-c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.451 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.92969	SlogP: 5.1934	Reactive groups: 0

Topological Properties
Globularity: 0.126178	Sterimol/B1: 2.59603	Sterimol/B2: 4.94616	Sterimol/B3: 6.03846
Sterimol/B4: 7.50517	Sterimol/L: 16.1916

Surface and Volume Properties
Accessible surface: 639.085	Positive charged surface: 378.242	Negative charged surface: 253.44	Volume: 344.625
Hydrophobic surface: 548.469	Hydrophilic surface: 90.616

Pharmacophoric Properties
Hydrogen bond donors: 1	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.