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MMsINC code: MMs00416502

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

OC1(CCN(CC1)CC(=O)NC1CC1)c1ccccc1

InChI:

InChI=1/C16H22N2O2/c19-15(17-14-6-7-14)12-18-10-8-16(20,9-11-18)13-4-2-1-3-5-13/h1-5,14,20H,6-12H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.867 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.33112	SlogP: 1.5601	Reactive groups: 0

Topological Properties
Globularity: 0.0785059	Sterimol/B1: 2.41622	Sterimol/B2: 3.45308	Sterimol/B3: 4.55679
Sterimol/B4: 5.1764	Sterimol/L: 17.0055

Surface and Volume Properties
Accessible surface: 534.591	Positive charged surface: 369.163	Negative charged surface: 165.428	Volume: 282.625
Hydrophobic surface: 420.89	Hydrophilic surface: 113.701

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00416503
ASINEX-ZINC04967654