MMsINC Database Search


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MMsINC code: MMs00147413

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(C(=O)c1cc(NC(=O)Cc2ccccc2)ccc1)C(C(=O)c1ccccc1)C

InChI:

InChI=1/C24H21NO4/c1-17(23(27)19-11-6-3-7-12-19)29-24(28)20-13-8-14-21(16-20)25-22(26)15-18-9-4-2-5-10-18/h2-14,16-17H,15H2,1H3,(H,25,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.764 kcal/mol

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

Topological Properties
Globularity: 0.0432673	Sterimol/B1: 2.20354	Sterimol/B2: 5.29725	Sterimol/B3: 5.57093
Sterimol/B4: 7.17706	Sterimol/L: 19.3223

Surface and Volume Properties
Accessible surface: 696.848	Positive charged surface: 391.174	Negative charged surface: 305.674	Volume: 380.375
Hydrophobic surface: 577.332	Hydrophilic surface: 119.516

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.