MMsINC Database Search


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MMsINC code: MMs03704690

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

Oc1ccccc1/C(=N/NC(=O)c1ccc(cc1)-c1ccccc1)/CC

InChI:

InChI=1/C22H20N2O2/c1-2-20(19-10-6-7-11-21(19)25)23-24-22(26)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-15,25H,2H2,1H3,(H,24,26)/b23-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.083 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -6.11051	SlogP: 4.6033	Reactive groups: 0

Topological Properties
Globularity: 0.0399454	Sterimol/B1: 2.82526	Sterimol/B2: 3.34917	Sterimol/B3: 5.00768
Sterimol/B4: 7.51749	Sterimol/L: 18.3746

Surface and Volume Properties
Accessible surface: 625.189	Positive charged surface: 334.962	Negative charged surface: 279.412	Volume: 345.875
Hydrophobic surface: 511.463	Hydrophilic surface: 113.726

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.