MMsINC Database Search


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MMsINC code: MMs02006870

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)NCCc1cc2c(nc1O)c(ccc2C)C

InChI:

InChI=1/C22H24N2O3/c1-4-27-18-9-7-16(8-10-18)21(25)23-12-11-17-13-19-14(2)5-6-15(3)20(19)24-22(17)26/h5-10,13H,4,11-12H2,1-3H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0908 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.91021	SlogP: 3.92841	Reactive groups: 0

Topological Properties
Globularity: 0.0361928	Sterimol/B1: 2.4336	Sterimol/B2: 4.5827	Sterimol/B3: 5.0028
Sterimol/B4: 5.20427	Sterimol/L: 21.3805

Surface and Volume Properties
Accessible surface: 672.719	Positive charged surface: 423.663	Negative charged surface: 243.838	Volume: 363
Hydrophobic surface: 533.807	Hydrophilic surface: 138.912

Pharmacophoric Properties
Hydrogen bond donors: 2	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.