MMsINC Database Search


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MMsINC code: MMs01113320

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

Oc1ccc(NC(=O)c2ccc(cc2)CCCC)cc1

InChI:

InChI=1/C17H19NO2/c1-2-3-4-13-5-7-14(8-6-13)17(20)18-15-9-11-16(19)12-10-15/h5-12,19H,2-4H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8906 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -5.0125	SlogP: 3.98707	Reactive groups: 0

Topological Properties
Globularity: 0.0302738	Sterimol/B1: 2.40576	Sterimol/B2: 2.96002	Sterimol/B3: 4.49998
Sterimol/B4: 4.97253	Sterimol/L: 19.1814

Surface and Volume Properties
Accessible surface: 548.119	Positive charged surface: 342.151	Negative charged surface: 205.968	Volume: 278.625
Hydrophobic surface: 435.352	Hydrophilic surface: 112.767

Pharmacophoric Properties
Hydrogen bond donors: 2	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.