MMsINC Database Search


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MMsINC code: MMs03223908

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(Cc1ccccc1)c1ccccc1C(=O)N\N=C\c1cccc(OC)c1O

InChI:

InChI=1/C22H20N2O4/c1-27-20-13-7-10-17(21(20)25)14-23-24-22(26)18-11-5-6-12-19(18)28-15-16-8-3-2-4-9-16/h2-14,25H,15H2,1H3,(H,24,26)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.754 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.04486	SlogP: 4.0101	Reactive groups: 0

Topological Properties
Globularity: 0.0289085	Sterimol/B1: 3.60756	Sterimol/B2: 3.63734	Sterimol/B3: 4.06274
Sterimol/B4: 10.0297	Sterimol/L: 15.7152

Surface and Volume Properties
Accessible surface: 687.327	Positive charged surface: 443.931	Negative charged surface: 243.396	Volume: 363.25
Hydrophobic surface: 578.819	Hydrophilic surface: 108.508

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.