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MMsINC code: MMs01873889

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CC(=O)NCc2ccncc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5776 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.59443	SlogP: 4.11004	Reactive groups: 0

Topological Properties
Globularity: 0.0285991	Sterimol/B1: 2.17411	Sterimol/B2: 3.16662	Sterimol/B3: 3.35393
Sterimol/B4: 7.28993	Sterimol/L: 20.5112

Surface and Volume Properties
Accessible surface: 650.336	Positive charged surface: 419.003	Negative charged surface: 225.527	Volume: 354.375
Hydrophobic surface: 528.703	Hydrophilic surface: 121.633

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.