MMsINC Database Search


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MMsINC code: MMs00419709

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NC(CC)CC)c1ccccc1

InChI:

InChI=1/C16H22N2O2/c1-3-13(4-2)17-16(20)12-10-15(19)18(11-12)14-8-6-5-7-9-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H,17,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9781 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.49875	SlogP: 2.3443	Reactive groups: 0

Topological Properties
Globularity: 0.118293	Sterimol/B1: 3.15718	Sterimol/B2: 3.15989	Sterimol/B3: 5.1069
Sterimol/B4: 5.89848	Sterimol/L: 15.6237

Surface and Volume Properties
Accessible surface: 523.205	Positive charged surface: 342.436	Negative charged surface: 180.769	Volume: 282.125
Hydrophobic surface: 429.752	Hydrophilic surface: 93.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.