MMsINC Database Search


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MMsINC code: MMs02668562

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

Oc1cc(ccc1NC(=O)c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C18H21NO2/c1-12-5-10-15(16(20)11-12)19-17(21)13-6-8-14(9-7-13)18(2,3)4/h5-11,20H,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5182 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -5.48642	SlogP: 4.25042	Reactive groups: 0

Topological Properties
Globularity: 0.0306099	Sterimol/B1: 3.37968	Sterimol/B2: 3.56375	Sterimol/B3: 3.67878
Sterimol/B4: 4.69349	Sterimol/L: 17.3056

Surface and Volume Properties
Accessible surface: 550.229	Positive charged surface: 338.104	Negative charged surface: 212.126	Volume: 293
Hydrophobic surface: 418.447	Hydrophilic surface: 131.782

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.