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MMsINC code: MMs01873896

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)NCc2cccnc2)C1=O

InChI:

InChI=1/C22H20N2O4/c1-13-12-27-19-9-20-18(8-17(13)19)14(2)16(22(26)28-20)5-6-21(25)24-11-15-4-3-7-23-10-15/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2206 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.16296	SlogP: 4.19172	Reactive groups: 0

Topological Properties
Globularity: 0.0586251	Sterimol/B1: 2.21384	Sterimol/B2: 3.85281	Sterimol/B3: 4.20472
Sterimol/B4: 7.6144	Sterimol/L: 20.0158

Surface and Volume Properties
Accessible surface: 650.934	Positive charged surface: 398.26	Negative charged surface: 246.868	Volume: 356
Hydrophobic surface: 516.778	Hydrophilic surface: 134.156

Pharmacophoric Properties
Hydrogen bond donors: 1	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.