MMsINC Database Search


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MMsINC code: MMs01359940

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1ccc(cc1NC(=O)COC(=O)CCCc1c2c([nH]c1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8217 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.7224	SlogP: 3.98949	Reactive groups: 1

Topological Properties
Globularity: 0.0398715	Sterimol/B1: 1.97205	Sterimol/B2: 4.16567	Sterimol/B3: 4.79971
Sterimol/B4: 8.87357	Sterimol/L: 21.1646

Surface and Volume Properties
Accessible surface: 710.168	Positive charged surface: 477.111	Negative charged surface: 227.985	Volume: 373.875
Hydrophobic surface: 576.642	Hydrophilic surface: 133.526

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.