MMsINC Database Search


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MMsINC code: MMs00589074

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C17H19NO2/c1-13(2)18-17(19)12-20-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1715 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.68863	SlogP: 3.257	Reactive groups: 0

Topological Properties
Globularity: 0.0168523	Sterimol/B1: 2.16176	Sterimol/B2: 3.83255	Sterimol/B3: 4.392
Sterimol/B4: 4.67012	Sterimol/L: 18.8792

Surface and Volume Properties
Accessible surface: 545.428	Positive charged surface: 321.396	Negative charged surface: 214.422	Volume: 278.125
Hydrophobic surface: 449.691	Hydrophilic surface: 95.737

Pharmacophoric Properties
Hydrogen bond donors: 1	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.