MMsINC Database Search


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MMsINC code: MMs00102577

Type: Neutral
Formula: C₁₆H₂₆N₂O₂

SMILES:

OC(CC(C)C)(CC(C)C)C(=O)NNc1ccccc1

InChI:

InChI=1/C16H26N2O2/c1-12(2)10-16(20,11-13(3)4)15(19)18-17-14-8-6-5-7-9-14/h5-9,12-13,17,20H,10-11H2,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.642 kcal/mol

Physical Properties
Molecular Weight: 278.396 g/mol	logS: -4.20056	SlogP: 2.953	Reactive groups: 0

Topological Properties
Globularity: 0.146901	Sterimol/B1: 2.53396	Sterimol/B2: 3.10485	Sterimol/B3: 3.908
Sterimol/B4: 8.38867	Sterimol/L: 14.6836

Surface and Volume Properties
Accessible surface: 534.672	Positive charged surface: 344.216	Negative charged surface: 190.456	Volume: 294.875
Hydrophobic surface: 416.207	Hydrophilic surface: 118.465

Pharmacophoric Properties
Hydrogen bond donors: 3	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.