MMsINC Database Search


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MMsINC code: MMs01956618

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O(c1ccccc1C)c1nc(nc2c1cccc2)-c1cccc(OC)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.089 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.76295	SlogP: 5.11172	Reactive groups: 0

Topological Properties
Globularity: 0.122903	Sterimol/B1: 2.36812	Sterimol/B2: 3.62324	Sterimol/B3: 5.7597
Sterimol/B4: 9.63645	Sterimol/L: 14.5776

Surface and Volume Properties
Accessible surface: 627.552	Positive charged surface: 390.315	Negative charged surface: 229.921	Volume: 343.625
Hydrophobic surface: 556.7	Hydrophilic surface: 70.852

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

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Ions/Tautomers related molecules: no related molecules available.