MMsINC Database Search


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MMsINC code: MMs01246819

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C24H21NO4/c1-16-12-13-21(17(2)14-16)25-22(26)15-29-24(28)20-11-7-6-10-19(20)23(27)18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.993 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.47024	SlogP: 4.32994	Reactive groups: 0

Topological Properties
Globularity: 0.0558007	Sterimol/B1: 3.98277	Sterimol/B2: 4.76878	Sterimol/B3: 5.47043
Sterimol/B4: 6.59765	Sterimol/L: 17.9147

Surface and Volume Properties
Accessible surface: 691.176	Positive charged surface: 393.147	Negative charged surface: 298.029	Volume: 377.875
Hydrophobic surface: 605.363	Hydrophilic surface: 85.813

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: no related molecules available.