MMsINC Database Search


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MMsINC code: MMs01379032

Type: Neutral
Formula: C₂₄H₂₂N₂O₅

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC(=O)NC(=O)NCc1ccccc1

InChI:

InChI=1/C24H22N2O5/c27-21(26-23(29)25-16-18-10-4-1-5-11-18)17-31-22(28)24(30,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,30H,16-17H2,(H2,25,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.979 kcal/mol

Physical Properties
Molecular Weight: 418.449 g/mol	logS: -5.50097	SlogP: 3.0696	Reactive groups: 0

Topological Properties
Globularity: 0.0511038	Sterimol/B1: 3.18029	Sterimol/B2: 4.67077	Sterimol/B3: 4.78795
Sterimol/B4: 6.79998	Sterimol/L: 20.8049

Surface and Volume Properties
Accessible surface: 732.493	Positive charged surface: 421.527	Negative charged surface: 310.966	Volume: 395.375
Hydrophobic surface: 573.987	Hydrophilic surface: 158.506

Pharmacophoric Properties
Hydrogen bond donors: 3	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.