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MMsINC code: MMs02586012

Type: Neutral
Formula: C₂₄H₁₉NO₃

SMILES:

O1c2c(cc(cc2)C)/C(=N\C(C(O)=O)c2ccccc2)/C=C1c1ccccc1

InChI:

InChI=1/C24H19NO3/c1-16-12-13-21-19(14-16)20(15-22(28-21)17-8-4-2-5-9-17)25-23(24(26)27)18-10-6-3-7-11-18/h2-15,23H,1H3,(H,26,27)/b25-20+/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.795 kcal/mol

Physical Properties
Molecular Weight: 369.42 g/mol	logS: -6.88092	SlogP: 5.13902	Reactive groups: 0

Topological Properties
Globularity: 0.133568	Sterimol/B1: 2.45322	Sterimol/B2: 3.80362	Sterimol/B3: 5.26626
Sterimol/B4: 11.0222	Sterimol/L: 15.1398

Surface and Volume Properties
Accessible surface: 651.261	Positive charged surface: 351.709	Negative charged surface: 299.552	Volume: 360.5
Hydrophobic surface: 557.414	Hydrophilic surface: 93.847

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02586013
OTAVA-ZINC04749411