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MMsINC code: MMs00838586

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CC(=O)N1CCC(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2461 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.16808	SlogP: 2.66707	Reactive groups: 0

Topological Properties
Globularity: 0.0806591	Sterimol/B1: 3.43633	Sterimol/B2: 4.00855	Sterimol/B3: 4.38937
Sterimol/B4: 7.27531	Sterimol/L: 15.0614

Surface and Volume Properties
Accessible surface: 538.973	Positive charged surface: 360.413	Negative charged surface: 175.097	Volume: 290
Hydrophobic surface: 386.086	Hydrophilic surface: 152.887

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

MMs00838587
CHEMDIV-ZINC00201515