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MMsINC code: MMs00554027

Type: Neutral
Formula: C₂₄H₂₈N₂O₅

SMILES:

O(C(=O)C1(CCN(CC1)CC(=O)Nc1ccc(cc1)C(OC)=O)c1ccccc1)CC

InChI:

InChI=1/C24H28N2O5/c1-3-31-23(29)24(19-7-5-4-6-8-19)13-15-26(16-14-24)17-21(27)25-20-11-9-18(10-12-20)22(28)30-2/h4-12H,3,13-17H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.054 kcal/mol

Physical Properties
Molecular Weight: 424.497 g/mol	logS: -4.73284	SlogP: 3.0086	Reactive groups: 0

Topological Properties
Globularity: 0.125643	Sterimol/B1: 2.52162	Sterimol/B2: 3.10941	Sterimol/B3: 7.20959
Sterimol/B4: 8.84772	Sterimol/L: 19.5143

Surface and Volume Properties
Accessible surface: 731.236	Positive charged surface: 503.017	Negative charged surface: 228.219	Volume: 410
Hydrophobic surface: 610.697	Hydrophilic surface: 120.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00554028
CHEMBLOCK-ZINC04491801