MMsINC Database Search


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MMsINC code: MMs02870428

Type: Neutral
Formula: C₂₄H₂₂N₂O₅

SMILES:

O(C(=O)CNC(=O)CNC(=O)Cc1ccccc1)CC(=O)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.095 kcal/mol

Physical Properties
Molecular Weight: 418.449 g/mol	logS: -6.15035	SlogP: 2.04077	Reactive groups: 1

Topological Properties
Globularity: 0.01134	Sterimol/B1: 3.60289	Sterimol/B2: 3.74634	Sterimol/B3: 4.10135
Sterimol/B4: 5.84076	Sterimol/L: 25.5622

Surface and Volume Properties
Accessible surface: 750.163	Positive charged surface: 441.395	Negative charged surface: 297.676	Volume: 395.375
Hydrophobic surface: 578.822	Hydrophilic surface: 171.341

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.