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MMsINC code: MMs00838633

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CC(=O)N(CC)c1ccccc1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4592 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.72547	SlogP: 4.02404	Reactive groups: 0

Topological Properties
Globularity: 0.182801	Sterimol/B1: 2.29693	Sterimol/B2: 4.18341	Sterimol/B3: 4.48459
Sterimol/B4: 9.05092	Sterimol/L: 14.3905

Surface and Volume Properties
Accessible surface: 585.979	Positive charged surface: 353.859	Negative charged surface: 228.782	Volume: 343.75
Hydrophobic surface: 429.429	Hydrophilic surface: 156.55

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

MMs00838634
CHEMDIV-ZINC00201587