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MMsINC code: MMs00838645

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CC(=O)N(CC)c1cc(ccc1C)C

InChI:

InChI=1/C21H22N2O3/c1-4-23(18-11-13(2)9-10-14(18)3)19(24)12-16-15-7-5-6-8-17(15)22-20(16)21(25)26/h5-11,22H,4,12H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7497 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.68417	SlogP: 4.07851	Reactive groups: 0

Topological Properties
Globularity: 0.161615	Sterimol/B1: 2.4907	Sterimol/B2: 3.41215	Sterimol/B3: 5.69772
Sterimol/B4: 7.73304	Sterimol/L: 14.4641

Surface and Volume Properties
Accessible surface: 594.193	Positive charged surface: 357.16	Negative charged surface: 233.693	Volume: 344.75
Hydrophobic surface: 456.323	Hydrophilic surface: 137.87

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00838646
CHEMDIV-ZINC00201599