MMsINC Database Search


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MMsINC code: MMs01264529

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)COC(=O)CCc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C22H24N2O5/c1-4-28-22(27)20-13(2)21(24-14(20)3)18(25)12-29-19(26)10-9-15-11-23-17-8-6-5-7-16(15)17/h5-8,11,23-24H,4,9-10,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6544 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -3.87809	SlogP: 3.64821	Reactive groups: 1

Topological Properties
Globularity: 0.0395395	Sterimol/B1: 2.39476	Sterimol/B2: 3.11913	Sterimol/B3: 4.82091
Sterimol/B4: 6.86836	Sterimol/L: 22.6952

Surface and Volume Properties
Accessible surface: 730.01	Positive charged surface: 449.074	Negative charged surface: 275.87	Volume: 382.875
Hydrophobic surface: 533.451	Hydrophilic surface: 196.559

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.