MMsINC Database Search


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MMsINC code: MMs02677579

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(c1ccc(NC(=O)C(C)(C)C)cc1)c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-17(2,3)16(19)18-13-9-11-15(12-10-13)20-14-7-5-4-6-8-14/h4-12H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1365 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.98235	SlogP: 4.4635	Reactive groups: 0

Topological Properties
Globularity: 0.0741693	Sterimol/B1: 2.29797	Sterimol/B2: 3.3343	Sterimol/B3: 4.55146
Sterimol/B4: 5.45793	Sterimol/L: 16.4687

Surface and Volume Properties
Accessible surface: 529.367	Positive charged surface: 319.116	Negative charged surface: 210.25	Volume: 279.5
Hydrophobic surface: 450.592	Hydrophilic surface: 78.775

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