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MMsINC code: MMs02817931

Type: Tautomer
Formula: C₂₁H₂₂N₂O₅

SMILES:

O=C1N(CCC1c1cc([nH]c1C(=O)CC(=O)C)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C21H22N2O5/c1-3-28-21(27)17-12-16(19(22-17)18(25)11-13(2)24)15-9-10-23(20(15)26)14-7-5-4-6-8-14/h4-8,12,15,22H,3,9-11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1907 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -3.51906	SlogP: 2.8737	Reactive groups: 1

Topological Properties
Globularity: 0.0918702	Sterimol/B1: 2.49635	Sterimol/B2: 4.42297	Sterimol/B3: 4.55573
Sterimol/B4: 11.2298	Sterimol/L: 16.8796

Surface and Volume Properties
Accessible surface: 674.727	Positive charged surface: 424.225	Negative charged surface: 250.502	Volume: 362.125
Hydrophobic surface: 499.748	Hydrophilic surface: 174.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs02817930
PUBCHEM-ZINC01654377