MMsINC Database Search


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MMsINC code: MMs00853327

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)NC1CCCCC1C

InChI:

InChI=1/C16H24N2O2/c1-9-7-5-6-8-13(9)18-16(20)15-10(2)14(12(4)19)11(3)17-15/h9,13,17H,5-8H2,1-4H3,(H,18,20)/t9-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9751 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -2.58619	SlogP: 3.14264	Reactive groups: 0

Topological Properties
Globularity: 0.127573	Sterimol/B1: 1.969	Sterimol/B2: 4.21681	Sterimol/B3: 4.62424
Sterimol/B4: 7.21305	Sterimol/L: 14.6781

Surface and Volume Properties
Accessible surface: 531.573	Positive charged surface: 356.535	Negative charged surface: 175.037	Volume: 289.25
Hydrophobic surface: 434.423	Hydrophilic surface: 97.15

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.