MMsINC Database Search


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MMsINC code: MMs02011242

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(CC(NC(=O)C(=O)c1c2c(n(C)c1C)cccc2)C)C

InChI:

InChI=1/C16H20N2O3/c1-10(9-21-4)17-16(20)15(19)14-11(2)18(3)13-8-6-5-7-12(13)14/h5-8,10H,9H2,1-4H3,(H,17,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9275 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.82951	SlogP: 2.17972	Reactive groups: 0

Topological Properties
Globularity: 0.0609643	Sterimol/B1: 2.07744	Sterimol/B2: 3.16711	Sterimol/B3: 4.2744
Sterimol/B4: 8.48484	Sterimol/L: 15.6622

Surface and Volume Properties
Accessible surface: 564.713	Positive charged surface: 386.658	Negative charged surface: 173.903	Volume: 290.375
Hydrophobic surface: 474.029	Hydrophilic surface: 90.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.