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MMsINC code: MMs02586444

Type: Neutral
Formula: C₂₀H₁₄N₂O₃

SMILES:

Oc1cc(Nc2c3c(ncc2C(O)=O)c2c(cc3)cccc2)ccc1

InChI:

InChI=1/C20H14N2O3/c23-14-6-3-5-13(10-14)22-19-16-9-8-12-4-1-2-7-15(12)18(16)21-11-17(19)20(24)25/h1-11,23H,(H,21,22)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.002 kcal/mol

Physical Properties
Molecular Weight: 330.343 g/mol	logS: -5.07907	SlogP: 4.5354	Reactive groups: 0

Topological Properties
Globularity: 0.0923512	Sterimol/B1: 3.1391	Sterimol/B2: 3.674	Sterimol/B3: 4.24014
Sterimol/B4: 7.50785	Sterimol/L: 15.4198

Surface and Volume Properties
Accessible surface: 550.746	Positive charged surface: 323.369	Negative charged surface: 214.228	Volume: 305.375
Hydrophobic surface: 390.322	Hydrophilic surface: 160.424

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02586445
OTAVA-ZINC05009312