MMsINC Database Search


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MMsINC code: MMs00599220

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O=C(CC(NC(=O)C)(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19NO2/c1-14(20)19-18(2,16-11-7-4-8-12-16)13-17(21)15-9-5-3-6-10-15/h3-12H,13H2,1-2H3,(H,19,20)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3736 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.84675	SlogP: 3.6224	Reactive groups: 0

Topological Properties
Globularity: 0.145034	Sterimol/B1: 2.03495	Sterimol/B2: 2.57249	Sterimol/B3: 5.72134
Sterimol/B4: 8.45509	Sterimol/L: 14.7753

Surface and Volume Properties
Accessible surface: 523.192	Positive charged surface: 295.025	Negative charged surface: 228.167	Volume: 287
Hydrophobic surface: 462.73	Hydrophilic surface: 60.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.