MMsINC Database Search


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MMsINC code: MMs01059218

Type: Neutral
Formula: C₂₄H₂₄N₂O₄

SMILES:

o1cccc1CNCc1c2c(n(Cc3ccc(OC)cc3)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C24H24N2O4/c1-16-5-10-20-21(14-25-13-19-4-3-11-30-19)23(24(27)28)26(22(20)12-16)15-17-6-8-18(29-2)9-7-17/h3-12,25H,13-15H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.801 kcal/mol

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -5.24328	SlogP: 5.38682	Reactive groups: 0

Topological Properties
Globularity: 0.0706895	Sterimol/B1: 2.33999	Sterimol/B2: 3.46921	Sterimol/B3: 4.25055
Sterimol/B4: 10.0847	Sterimol/L: 19.5254

Surface and Volume Properties
Accessible surface: 690.303	Positive charged surface: 431.661	Negative charged surface: 254.717	Volume: 392.875
Hydrophobic surface: 566.111	Hydrophilic surface: 124.192

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.