MMsINC Database Search


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MMsINC code: MMs01384616

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

o1cccc1C(=O)NCC(c1ccc(OC)cc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H20N2O3/c1-26-16-10-8-15(9-11-16)18(13-24-22(25)21-7-4-12-27-21)19-14-23-20-6-3-2-5-17(19)20/h2-12,14,18,23H,13H2,1H3,(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4548 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.09469	SlogP: 4.3314	Reactive groups: 0

Topological Properties
Globularity: 0.122936	Sterimol/B1: 3.83746	Sterimol/B2: 4.52673	Sterimol/B3: 4.80436
Sterimol/B4: 8.21102	Sterimol/L: 17.7682

Surface and Volume Properties
Accessible surface: 642.867	Positive charged surface: 373.562	Negative charged surface: 265.792	Volume: 350
Hydrophobic surface: 546.049	Hydrophilic surface: 96.818

Pharmacophoric Properties
Hydrogen bond donors: 2	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.