MMsINC Database Search


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MMsINC code: MMs01966088

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O1c2c(ccc(Nc3ccc(OC)cc3)c2)C(=O)C(c2ccccc2OC)=C1C

InChI:

InChI=1/C24H21NO4/c1-15-23(19-6-4-5-7-21(19)28-3)24(26)20-13-10-17(14-22(20)29-15)25-16-8-11-18(27-2)12-9-16/h4-14,25H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.884 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.28652	SlogP: 5.4537	Reactive groups: 1

Topological Properties
Globularity: 0.0558285	Sterimol/B1: 2.24579	Sterimol/B2: 2.36255	Sterimol/B3: 5.49984
Sterimol/B4: 7.00799	Sterimol/L: 19.4044

Surface and Volume Properties
Accessible surface: 664.586	Positive charged surface: 438.325	Negative charged surface: 226.261	Volume: 373.5
Hydrophobic surface: 602.216	Hydrophilic surface: 62.37

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.