MMsINC Database Search


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MMsINC code: MMs00598695

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(C)c1ccccc1-c1nc2c(nc1-c1ccccc1OC)cccc2

InChI:

InChI=1/C22H18N2O2/c1-25-19-13-7-3-9-15(19)21-22(16-10-4-8-14-20(16)26-2)24-18-12-6-5-11-17(18)23-21/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.233 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -5.5752	SlogP: 4.981	Reactive groups: 0

Topological Properties
Globularity: 0.134983	Sterimol/B1: 2.08709	Sterimol/B2: 2.82121	Sterimol/B3: 4.62644
Sterimol/B4: 11.4057	Sterimol/L: 13.3779

Surface and Volume Properties
Accessible surface: 592.461	Positive charged surface: 403.766	Negative charged surface: 184.384	Volume: 336.625
Hydrophobic surface: 554.91	Hydrophilic surface: 37.551

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.