MMsINC Database Search


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MMsINC code: MMs02676653

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O1C(C(NC1=O)C(C)(C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H21NO2/c1-18(2,3)16-19(22-17(21)20-16,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=266.538 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.45709	SlogP: 4.3962	Reactive groups: 0

Topological Properties
Globularity: 0.425148	Sterimol/B1: 4.36963	Sterimol/B2: 4.44787	Sterimol/B3: 5.14733
Sterimol/B4: 5.80465	Sterimol/L: 11.8762

Surface and Volume Properties
Accessible surface: 487.677	Positive charged surface: 280.742	Negative charged surface: 206.935	Volume: 291.125
Hydrophobic surface: 373.398	Hydrophilic surface: 114.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.