MMsINC Database Search


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MMsINC code: MMs00109419

Type: Tautomer
Formula: C₁₆H₁₉NO₂

SMILES:

O=C1CC(CC(=O)C1\C=N/Cc1ccccc1)(C)C

InChI:

InChI=1/C16H19NO2/c1-16(2)8-14(18)13(15(19)9-16)11-17-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8307 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.04983	SlogP: 3.0982	Reactive groups: 0

Topological Properties
Globularity: 0.0724155	Sterimol/B1: 2.14439	Sterimol/B2: 3.81841	Sterimol/B3: 4.65466
Sterimol/B4: 4.90441	Sterimol/L: 14.9826

Surface and Volume Properties
Accessible surface: 486.017	Positive charged surface: 282.216	Negative charged surface: 203.801	Volume: 263
Hydrophobic surface: 359.148	Hydrophilic surface: 126.869

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00109418
ASINEX-ZINC00287480