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MMsINC code: MMs02568397

Type: Neutral
Formula: C₂₆H₂₃NO₃

SMILES:

O1c2c(cc(cc2)C)/C(=N\c2ccc(cc2)C(O)=O)/C=C1c1ccc(cc1)C(C)C

InChI:

InChI=1/C26H23NO3/c1-16(2)18-5-7-19(8-6-18)25-15-23(22-14-17(3)4-13-24(22)30-25)27-21-11-9-20(10-12-21)26(28)29/h4-16H,1-3H3,(H,28,29)/b27-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.972 kcal/mol

Physical Properties
Molecular Weight: 397.474 g/mol	logS: -8.4148	SlogP: 6.37092	Reactive groups: 0

Topological Properties
Globularity: 0.0407752	Sterimol/B1: 3.43119	Sterimol/B2: 3.8169	Sterimol/B3: 3.90537
Sterimol/B4: 10.5536	Sterimol/L: 17.2691

Surface and Volume Properties
Accessible surface: 693.967	Positive charged surface: 415.149	Negative charged surface: 278.819	Volume: 391.625
Hydrophobic surface: 548.858	Hydrophilic surface: 145.109

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02568398
OTAVA-ZINC01927819