MMsINC Database Search


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MMsINC code: MMs01783394

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1c2c(ccc(OCC(=O)NCCc3c4c([nH]c3)cccc4)c2)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7681 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.44362	SlogP: 3.22787	Reactive groups: 0

Topological Properties
Globularity: 0.0374295	Sterimol/B1: 2.59056	Sterimol/B2: 2.95322	Sterimol/B3: 4.78425
Sterimol/B4: 5.64615	Sterimol/L: 21.4929

Surface and Volume Properties
Accessible surface: 674.606	Positive charged surface: 393.773	Negative charged surface: 275.43	Volume: 357.375
Hydrophobic surface: 497.673	Hydrophilic surface: 176.933

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.