MMsINC Database Search


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MMsINC code: MMs01504309

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(CC#N)c1ccc(cc1OC)\C=C\C(=O)NC(C)(C)C

InChI:

InChI=1/C16H20N2O3/c1-16(2,3)18-15(19)8-6-12-5-7-13(21-10-9-17)14(11-12)20-4/h5-8,11H,10H2,1-4H3,(H,18,19)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0786 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.49659	SlogP: 2.52548	Reactive groups: 0

Topological Properties
Globularity: 0.0290344	Sterimol/B1: 2.37487	Sterimol/B2: 4.86109	Sterimol/B3: 4.87436
Sterimol/B4: 5.04527	Sterimol/L: 18.3524

Surface and Volume Properties
Accessible surface: 575.631	Positive charged surface: 378.138	Negative charged surface: 197.493	Volume: 291.25
Hydrophobic surface: 377.716	Hydrophilic surface: 197.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.