MMsINC Database Search


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MMsINC code: MMs03510375

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O=Cc1c2c(n(CC(=O)Nc3cc4c(cc3)cccc4)c1C)cccc2

InChI:

InChI=1/C22H18N2O2/c1-15-20(14-25)19-8-4-5-9-21(19)24(15)13-22(26)23-18-11-10-16-6-2-3-7-17(16)12-18/h2-12,14H,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6837 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -5.7626	SlogP: 4.82052	Reactive groups: 1

Topological Properties
Globularity: 0.131441	Sterimol/B1: 2.41265	Sterimol/B2: 2.74	Sterimol/B3: 6.08473
Sterimol/B4: 7.34179	Sterimol/L: 15.8548

Surface and Volume Properties
Accessible surface: 601.888	Positive charged surface: 328.289	Negative charged surface: 255.755	Volume: 334.75
Hydrophobic surface: 508.428	Hydrophilic surface: 93.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.