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MMsINC code: MMs00413184

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

O1c2cc(N\C=C\C(=O)c3c4c(ccc3)cccc4)ccc2OC1

InChI:

InChI=1/C20H15NO3/c22-18(17-7-3-5-14-4-1-2-6-16(14)17)10-11-21-15-8-9-19-20(12-15)24-13-23-19/h1-12,21H,13H2/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.979 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -5.38614	SlogP: 4.377	Reactive groups: 1

Topological Properties
Globularity: 0.00282847	Sterimol/B1: 2.4632	Sterimol/B2: 2.72222	Sterimol/B3: 3.17659
Sterimol/B4: 6.86559	Sterimol/L: 19.1313

Surface and Volume Properties
Accessible surface: 563.863	Positive charged surface: 304.141	Negative charged surface: 248.651	Volume: 300.5
Hydrophobic surface: 465.138	Hydrophilic surface: 98.725

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

MMs00413185
ASINEX-ZINC04957223