MMsINC Database Search


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MMsINC code: MMs00619422

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(c1ccc(OC)cc1)c1nc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.836 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -7.43835	SlogP: 5.40612	Reactive groups: 0

Topological Properties
Globularity: 0.0200118	Sterimol/B1: 2.14485	Sterimol/B2: 3.62554	Sterimol/B3: 4.25298
Sterimol/B4: 9.21209	Sterimol/L: 15.899

Surface and Volume Properties
Accessible surface: 582.922	Positive charged surface: 345.927	Negative charged surface: 226.904	Volume: 334.875
Hydrophobic surface: 538.727	Hydrophilic surface: 44.195

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.