MMsINC Database Search


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MMsINC code: MMs00726480

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O=C(NC(CC)(C)C)c1cc(NC(=O)C(C)C)ccc1

InChI:

InChI=1/C16H24N2O2/c1-6-16(4,5)18-15(20)12-8-7-9-13(10-12)17-14(19)11(2)3/h7-11H,6H2,1-5H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4589 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -3.3274	SlogP: 3.1995	Reactive groups: 0

Topological Properties
Globularity: 0.0516726	Sterimol/B1: 3.5427	Sterimol/B2: 3.58332	Sterimol/B3: 3.67729
Sterimol/B4: 6.49923	Sterimol/L: 16.6206

Surface and Volume Properties
Accessible surface: 550.608	Positive charged surface: 361.744	Negative charged surface: 188.865	Volume: 290.5
Hydrophobic surface: 400.799	Hydrophilic surface: 149.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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.