MMsINC Database Search


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MMsINC code: MMs00147410

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)Cc2ccccc2)cc1)C(C(=O)c1ccccc1)C

InChI:

InChI=1/C24H21NO4/c1-17(23(27)19-10-6-3-7-11-19)29-24(28)20-12-14-21(15-13-20)25-22(26)16-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3,(H,25,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.262 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.22453	SlogP: 4.29597	Reactive groups: 0

Topological Properties
Globularity: 0.0493139	Sterimol/B1: 2.30418	Sterimol/B2: 3.71195	Sterimol/B3: 5.12242
Sterimol/B4: 6.14874	Sterimol/L: 21.9086

Surface and Volume Properties
Accessible surface: 700.156	Positive charged surface: 389.291	Negative charged surface: 310.865	Volume: 377.875
Hydrophobic surface: 578.662	Hydrophilic surface: 121.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.