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MMsINC code: MMs03142350

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)C1C(C(C(OC)=O)=C(N=C1C)C)c1n(c2c(c1)cccc2)C)C

InChI:

InChI=1/C20H22N2O4/c1-11-16(19(23)25-4)18(17(12(2)21-11)20(24)26-5)15-10-13-8-6-7-9-14(13)22(15)3/h6-10,16,18H,1-5H3/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7023 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.37476	SlogP: 3.3318	Reactive groups: 0

Topological Properties
Globularity: 0.312051	Sterimol/B1: 2.33451	Sterimol/B2: 4.82682	Sterimol/B3: 5.38279
Sterimol/B4: 8.82736	Sterimol/L: 13.918

Surface and Volume Properties
Accessible surface: 582.581	Positive charged surface: 412.673	Negative charged surface: 169.059	Volume: 340.5
Hydrophobic surface: 523.604	Hydrophilic surface: 58.977

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03142352
PUBCHEM-ZINC04618270