MMsINC Database Search


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MMsINC code: MMs01573217

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

o1c(ccc1C)-c1nc2c(cccc2)c(c1)C(OCC(=O)Nc1ccccc1C)=O

InChI:

InChI=1/C24H20N2O4/c1-15-7-3-5-9-19(15)26-23(27)14-29-24(28)18-13-21(22-12-11-16(2)30-22)25-20-10-6-4-8-17(18)20/h3-13H,14H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.412 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -6.78807	SlogP: 4.90714	Reactive groups: 0

Topological Properties
Globularity: 0.0156511	Sterimol/B1: 2.22832	Sterimol/B2: 4.06884	Sterimol/B3: 5.2741
Sterimol/B4: 9.29361	Sterimol/L: 17.9331

Surface and Volume Properties
Accessible surface: 709.403	Positive charged surface: 409.351	Negative charged surface: 294.776	Volume: 378
Hydrophobic surface: 617.47	Hydrophilic surface: 91.933

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.