MMsINC Database Search


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MMsINC code: MMs01359895

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(CC)c1ccccc1NC(=O)COC(=O)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H24N2O4/c1-2-27-20-12-6-5-11-19(20)24-21(25)15-28-22(26)13-7-8-16-14-23-18-10-4-3-9-17(16)18/h3-6,9-12,14,23H,2,7-8,13,15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9647 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.57569	SlogP: 4.07117	Reactive groups: 1

Topological Properties
Globularity: 0.0395141	Sterimol/B1: 1.969	Sterimol/B2: 4.44987	Sterimol/B3: 4.69123
Sterimol/B4: 8.81838	Sterimol/L: 20.9108

Surface and Volume Properties
Accessible surface: 708.191	Positive charged surface: 464.855	Negative charged surface: 239.291	Volume: 372.375
Hydrophobic surface: 552.267	Hydrophilic surface: 155.924

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.