MMsINC Database Search


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MMsINC code: MMs02091109

Type: Neutral
Formula: C₂₄H₂₄N₂O₅

SMILES:

O(C)c1ccc(cc1)-c1c(C(OCC)=O)c([nH]c1C(=O)C(=O)NCc1ccccc1)C

InChI:

InChI=1/C24H24N2O5/c1-4-31-24(29)19-15(2)26-21(20(19)17-10-12-18(30-3)13-11-17)22(27)23(28)25-14-16-8-6-5-7-9-16/h5-13,26H,4,14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.621 kcal/mol

Physical Properties
Molecular Weight: 420.465 g/mol	logS: -5.72549	SlogP: 3.94092	Reactive groups: 0

Topological Properties
Globularity: 0.0605678	Sterimol/B1: 2.52028	Sterimol/B2: 5.2971	Sterimol/B3: 5.54292
Sterimol/B4: 9.1479	Sterimol/L: 19.7274

Surface and Volume Properties
Accessible surface: 737.371	Positive charged surface: 480.773	Negative charged surface: 256.599	Volume: 403.625
Hydrophobic surface: 582.72	Hydrophilic surface: 154.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.