MMsINC Database Search


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MMsINC code: MMs00606351

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C(N)c1ccccc1NC(=O)CCC1CCCCC1

InChI:

InChI=1/C16H22N2O2/c17-16(20)13-8-4-5-9-14(13)18-15(19)11-10-12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10-11H2,(H2,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.78 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -5.0375	SlogP: 3.0845	Reactive groups: 0

Topological Properties
Globularity: 0.0239549	Sterimol/B1: 2.72787	Sterimol/B2: 3.27974	Sterimol/B3: 3.36249
Sterimol/B4: 6.47749	Sterimol/L: 16.2819

Surface and Volume Properties
Accessible surface: 533.104	Positive charged surface: 374.606	Negative charged surface: 158.498	Volume: 277.75
Hydrophobic surface: 406.389	Hydrophilic surface: 126.715

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.