MMsINC Database Search


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MMsINC code: MMs00976773

Type: Neutral
Formula: C₂₄H₂₄N₂O₅

SMILES:

O1C(C(=O)NC2CCN(CC2)C(OCC)=O)=C(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C24H24N2O5/c1-2-30-24(29)26-14-12-17(13-15-26)25-22(27)21-20(16-8-4-3-5-9-16)18-10-6-7-11-19(18)23(28)31-21/h3-11,17H,2,12-15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6344 kcal/mol

Physical Properties
Molecular Weight: 420.465 g/mol	logS: -5.75364	SlogP: 3.17079	Reactive groups: 0

Topological Properties
Globularity: 0.0720245	Sterimol/B1: 2.32829	Sterimol/B2: 6.16727	Sterimol/B3: 6.17947
Sterimol/B4: 6.38547	Sterimol/L: 19.7915

Surface and Volume Properties
Accessible surface: 707.849	Positive charged surface: 474.314	Negative charged surface: 233.536	Volume: 395.625
Hydrophobic surface: 571.119	Hydrophilic surface: 136.73

Pharmacophoric Properties
Hydrogen bond donors: 1	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.