MMsINC Database Search


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MMsINC code: MMs00527923

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O1C(C)=C(C(=O)N2CCc3c([nH]c4c3cccc4)C2C(C)C)C(=CC1=O)C

InChI:

InChI=1/C22H24N2O3/c1-12(2)21-20-16(15-7-5-6-8-17(15)23-20)9-10-24(21)22(26)19-13(3)11-18(25)27-14(19)4/h5-8,11-12,21,23H,9-10H2,1-4H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2263 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.08422	SlogP: 4.12227	Reactive groups: 0

Topological Properties
Globularity: 0.108483	Sterimol/B1: 2.45865	Sterimol/B2: 2.53463	Sterimol/B3: 5.22823
Sterimol/B4: 8.26325	Sterimol/L: 16.2192

Surface and Volume Properties
Accessible surface: 584.66	Positive charged surface: 331.481	Negative charged surface: 247.771	Volume: 354.625
Hydrophobic surface: 452.979	Hydrophilic surface: 131.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.