MMsINC Database Search


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MMsINC code: MMs01384094

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(c1cc(ccc1)C)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C17H19NO2/c1-3-5-17(19)18-14-8-10-15(11-9-14)20-16-7-4-6-13(2)12-16/h4,6-12H,3,5H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5096 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.56795	SlogP: 4.52592	Reactive groups: 0

Topological Properties
Globularity: 0.0499063	Sterimol/B1: 2.68437	Sterimol/B2: 3.66703	Sterimol/B3: 3.88212
Sterimol/B4: 4.94645	Sterimol/L: 18.2077

Surface and Volume Properties
Accessible surface: 550.34	Positive charged surface: 356.641	Negative charged surface: 193.699	Volume: 276.5
Hydrophobic surface: 483.952	Hydrophilic surface: 66.388

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