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MMsINC code: MMs01725286

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(CC(O)CNC(C)(C)C)c1c2CCC(=O)Nc2ccc1

InChI:

InChI=1/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7052 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -2.24917	SlogP: 1.69907	Reactive groups: 0

Topological Properties
Globularity: 0.0432503	Sterimol/B1: 2.28344	Sterimol/B2: 4.73747	Sterimol/B3: 4.95738
Sterimol/B4: 5.06908	Sterimol/L: 17.4599

Surface and Volume Properties
Accessible surface: 563.384	Positive charged surface: 383.331	Negative charged surface: 180.053	Volume: 293.25
Hydrophobic surface: 380.814	Hydrophilic surface: 182.57

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01725287
FDA-ZINC00896463