MMsINC Database Search


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MMsINC code: MMs00485556

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C)C1N(CCC1)C(=O)C(C)(C)C

InChI:

InChI=1/C17H24N2O2/c1-12-7-9-13(10-8-12)18-15(20)14-6-5-11-19(14)16(21)17(2,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.499 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -3.29252	SlogP: 2.97062	Reactive groups: 0

Topological Properties
Globularity: 0.0880829	Sterimol/B1: 2.84247	Sterimol/B2: 3.39196	Sterimol/B3: 4.07559
Sterimol/B4: 6.49685	Sterimol/L: 15.674

Surface and Volume Properties
Accessible surface: 552.967	Positive charged surface: 366.018	Negative charged surface: 186.949	Volume: 298
Hydrophobic surface: 458.485	Hydrophilic surface: 94.482

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.