MMsINC Database Search


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MMsINC code: MMs01550106

Type: Neutral
Formula: C₂₄H₂₂N₂O₅

SMILES:

o1nc(C)c(COc2ccc(cc2)C(OCC(=O)c2c3c([nH]c2C)cccc3)=O)c1C

InChI:

InChI=1/C24H22N2O5/c1-14-20(16(3)31-26-14)12-29-18-10-8-17(9-11-18)24(28)30-13-22(27)23-15(2)25-21-7-5-4-6-19(21)23/h4-11,25H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.57 kcal/mol

Physical Properties
Molecular Weight: 418.449 g/mol	logS: -5.56056	SlogP: 4.96626	Reactive groups: 0

Topological Properties
Globularity: 0.0394622	Sterimol/B1: 2.09056	Sterimol/B2: 2.97374	Sterimol/B3: 5.50282
Sterimol/B4: 8.50122	Sterimol/L: 21.7519

Surface and Volume Properties
Accessible surface: 734.901	Positive charged surface: 397.893	Negative charged surface: 332.188	Volume: 395.625
Hydrophobic surface: 603.416	Hydrophilic surface: 131.485

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: no related molecules available.