MMsINC Database Search


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MMsINC code: MMs00920388

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

o1nc(cc1C(C)C)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C15H18N2O3/c1-10(2)14-8-13(17-20-14)15(18)16-9-11-4-6-12(19-3)7-5-11/h4-8,10H,9H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9949 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.86549	SlogP: 3.003	Reactive groups: 0

Topological Properties
Globularity: 0.0548768	Sterimol/B1: 2.57864	Sterimol/B2: 3.62136	Sterimol/B3: 4.74699
Sterimol/B4: 4.9432	Sterimol/L: 17.8388

Surface and Volume Properties
Accessible surface: 550.5	Positive charged surface: 363.64	Negative charged surface: 186.86	Volume: 269.875
Hydrophobic surface: 412.511	Hydrophilic surface: 137.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.