MMsINC Database Search


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MMsINC code: MMs00729232

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NC(C)(C)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6436 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.89634	SlogP: 2.26262	Reactive groups: 0

Topological Properties
Globularity: 0.107666	Sterimol/B1: 2.59874	Sterimol/B2: 3.4258	Sterimol/B3: 3.88492
Sterimol/B4: 6.27415	Sterimol/L: 15.7553

Surface and Volume Properties
Accessible surface: 529.933	Positive charged surface: 344.933	Negative charged surface: 185	Volume: 281.5
Hydrophobic surface: 424.779	Hydrophilic surface: 105.154

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.