MMsINC Database Search


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MMsINC code: MMs01770935

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1ccccc1

InChI:

InChI=1/C24H20N2O4/c1-30-19-11-5-10-18(13-19)22(27)20-21(17-8-3-2-4-9-17)26(24(29)23(20)28)15-16-7-6-12-25-14-16/h2-14,21,28H,15H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8642 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -4.42274	SlogP: 4.2306	Reactive groups: 1

Topological Properties
Globularity: 0.21706	Sterimol/B1: 4.22461	Sterimol/B2: 5.7793	Sterimol/B3: 6.2051
Sterimol/B4: 7.64981	Sterimol/L: 15.6207

Surface and Volume Properties
Accessible surface: 655.884	Positive charged surface: 412.073	Negative charged surface: 243.811	Volume: 380.625
Hydrophobic surface: 525.029	Hydrophilic surface: 130.855

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01770938
IBS-ZINC01479790