MMsINC Database Search


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MMsINC code: MMs02090785

Type: Neutral
Formula: C₂₄H₂₄N₂O₄

SMILES:

O(C(=O)c1c(-c2ccc(cc2)C)c([nH]c1C)C(=O)C(=O)Nc1ccccc1C)CC

InChI:

InChI=1/C24H24N2O4/c1-5-30-24(29)19-16(4)25-21(20(19)17-12-10-14(2)11-13-17)22(27)23(28)26-18-9-7-6-8-15(18)3/h6-13,25H,5H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.75 kcal/mol

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -6.36546	SlogP: 4.60506	Reactive groups: 0

Topological Properties
Globularity: 0.055576	Sterimol/B1: 2.06041	Sterimol/B2: 4.17395	Sterimol/B3: 5.37666
Sterimol/B4: 9.09082	Sterimol/L: 18.9192

Surface and Volume Properties
Accessible surface: 713.139	Positive charged surface: 434.503	Negative charged surface: 278.636	Volume: 394.25
Hydrophobic surface: 588.016	Hydrophilic surface: 125.123

Pharmacophoric Properties
Hydrogen bond donors: 2	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.