MMsINC Database Search


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MMsINC code: MMs02578801

Type: Neutral
Formula: C₂₄H₁₉NO₄

SMILES:

O1c2c(cc(OC)cc2)/C(=N\c2cc(ccc2)C(OC)=O)/C=C1c1ccccc1

InChI:

InChI=1/C24H19NO4/c1-27-19-11-12-22-20(14-19)21(15-23(29-22)16-7-4-3-5-8-16)25-18-10-6-9-17(13-18)24(26)28-2/h3-15H,1-2H3/b25-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.498 kcal/mol

Physical Properties
Molecular Weight: 385.419 g/mol	logS: -6.89923	SlogP: 5.0361	Reactive groups: 0

Topological Properties
Globularity: 0.0392978	Sterimol/B1: 2.56106	Sterimol/B2: 3.49489	Sterimol/B3: 3.75517
Sterimol/B4: 12.7091	Sterimol/L: 17.3731

Surface and Volume Properties
Accessible surface: 672.085	Positive charged surface: 433.423	Negative charged surface: 238.662	Volume: 367.375
Hydrophobic surface: 610.51	Hydrophilic surface: 61.575

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.