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MMsINC code: MMs00838588

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CC(=O)N1CC(CCC1)C

InChI:

InChI=1/C17H20N2O3/c1-11-5-4-8-19(10-11)15(20)9-13-12-6-2-3-7-14(12)18-16(13)17(21)22/h2-3,6-7,11,18H,4-5,8-10H2,1H3,(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2764 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -2.85463	SlogP: 2.66707	Reactive groups: 0

Topological Properties
Globularity: 0.118182	Sterimol/B1: 2.45511	Sterimol/B2: 4.66076	Sterimol/B3: 5.95514
Sterimol/B4: 6.94425	Sterimol/L: 14.3682

Surface and Volume Properties
Accessible surface: 533.359	Positive charged surface: 356.214	Negative charged surface: 173.954	Volume: 291.5
Hydrophobic surface: 379.986	Hydrophilic surface: 153.373

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

MMs00838589
CHEMDIV-ZINC00201519