MMsINC Database Search


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MMsINC code: MMs01277588

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)CN1C(=O)C(NC1=O)(C)c1ccc(cc1)C

InChI:

InChI=1/C22H20N2O4/c1-13-4-7-16(8-5-13)22(3)20(26)24(21(27)23-22)12-15-11-19(25)28-18-10-14(2)6-9-17(15)18/h4-11H,12H2,1-3H3,(H,23,27)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7342 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -6.26749	SlogP: 3.38454	Reactive groups: 0

Topological Properties
Globularity: 0.257735	Sterimol/B1: 2.23378	Sterimol/B2: 4.29499	Sterimol/B3: 5.50351
Sterimol/B4: 9.40221	Sterimol/L: 12.5715

Surface and Volume Properties
Accessible surface: 595.444	Positive charged surface: 347.099	Negative charged surface: 248.345	Volume: 351.75
Hydrophobic surface: 434.988	Hydrophilic surface: 160.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.