MMsINC Database Search


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MMsINC code: MMs02699497

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O(C)c1cc(ccc1)\C=N\c1ccccc1\N=C\c1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.365 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.33512	SlogP: 5.205	Reactive groups: 0

Topological Properties
Globularity: 0.0338416	Sterimol/B1: 2.33966	Sterimol/B2: 2.97695	Sterimol/B3: 3.80793
Sterimol/B4: 10.1657	Sterimol/L: 19.1911

Surface and Volume Properties
Accessible surface: 661.67	Positive charged surface: 446.359	Negative charged surface: 215.311	Volume: 350.875
Hydrophobic surface: 615.208	Hydrophilic surface: 46.462

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.