MMsINC Database Search


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MMsINC code: MMs02896904

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(Cc1ccc(cc1)C)c1ccc(cc1)\C=N\NC(=O)c1ccc(O)cc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.535 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.10645	SlogP: 4.01552	Reactive groups: 0

Topological Properties
Globularity: 0.0144174	Sterimol/B1: 3.61382	Sterimol/B2: 3.61829	Sterimol/B3: 4.24984
Sterimol/B4: 5.19713	Sterimol/L: 24.1329

Surface and Volume Properties
Accessible surface: 699.49	Positive charged surface: 412.993	Negative charged surface: 286.497	Volume: 360.625
Hydrophobic surface: 524.961	Hydrophilic surface: 174.529

Pharmacophoric Properties
Hydrogen bond donors: 3	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.