MMsINC Database Search


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MMsINC code: MMs00531161

Type: Neutral
Formula: C₁₆H₂₆N₂O₂

SMILES:

OC(CCCC)(CCCC)C(=O)NNc1ccccc1

InChI:

InChI=1/C16H26N2O2/c1-3-5-12-16(20,13-6-4-2)15(19)18-17-14-10-8-7-9-11-14/h7-11,17,20H,3-6,12-13H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0993 kcal/mol

Physical Properties
Molecular Weight: 278.396 g/mol	logS: -4.20056	SlogP: 3.2412	Reactive groups: 0

Topological Properties
Globularity: 0.0740368	Sterimol/B1: 2.5261	Sterimol/B2: 3.20305	Sterimol/B3: 4.09291
Sterimol/B4: 7.93845	Sterimol/L: 17.1688

Surface and Volume Properties
Accessible surface: 565.116	Positive charged surface: 385.314	Negative charged surface: 179.802	Volume: 297.75
Hydrophobic surface: 444.274	Hydrophilic surface: 120.842

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.