MMsINC Database Search


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MMsINC code: MMs00843583

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)NCCC(C)C

InChI:

InChI=1/C16H22N2O2/c1-12(2)9-10-17-16(20)13-5-7-14(8-6-13)18-11-3-4-15(18)19/h5-8,12H,3-4,9-11H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5251 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.41906	SlogP: 2.5893	Reactive groups: 0

Topological Properties
Globularity: 0.019839	Sterimol/B1: 2.4686	Sterimol/B2: 2.71181	Sterimol/B3: 3.72528
Sterimol/B4: 5.84522	Sterimol/L: 18.2778

Surface and Volume Properties
Accessible surface: 542.508	Positive charged surface: 368.95	Negative charged surface: 173.558	Volume: 283.125
Hydrophobic surface: 422.613	Hydrophilic surface: 119.895

Pharmacophoric Properties
Hydrogen bond donors: 1	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.