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MMsINC code: MMs02565832

Type: Neutral
Formula: C₂₄H₂₆N₂O₅

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OCC(=O)N2CCN(CC2)C)=C1c1ccc(OC)cc1

InChI:

InChI=1/C24H26N2O5/c1-16-4-9-19-20(14-16)31-23(17-5-7-18(29-3)8-6-17)24(22(19)28)30-15-21(27)26-12-10-25(2)11-13-26/h4-9,14H,10-13,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.3 kcal/mol

Physical Properties
Molecular Weight: 422.481 g/mol	logS: -5.27251	SlogP: 2.73812	Reactive groups: 1

Topological Properties
Globularity: 0.090944	Sterimol/B1: 3.01502	Sterimol/B2: 4.33997	Sterimol/B3: 5.20055
Sterimol/B4: 8.27868	Sterimol/L: 18.8384

Surface and Volume Properties
Accessible surface: 715.529	Positive charged surface: 529.253	Negative charged surface: 186.276	Volume: 403.75
Hydrophobic surface: 637.313	Hydrophilic surface: 78.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs02565833
OTAVA-ZINC01910160