MMsINC Database Search


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MMsINC code: MMs01047742

Type: Neutral
Formula: C₁₉H₁₉FN₂O

SMILES:

Fc1ccccc1Cn1cc(c2c1cccc2)CCC(=O)NC

InChI:

InChI=1/C19H19FN2O/c1-21-19(23)11-10-14-12-22(18-9-5-3-7-16(14)18)13-15-6-2-4-8-17(15)20/h2-9,12H,10-11,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7679 kcal/mol

Physical Properties
Molecular Weight: 310.372 g/mol	logS: -3.72119	SlogP: 3.77367	Reactive groups: 0

Topological Properties
Globularity: 0.119374	Sterimol/B1: 2.9168	Sterimol/B2: 4.29976	Sterimol/B3: 4.8248
Sterimol/B4: 7.44258	Sterimol/L: 15.1478

Surface and Volume Properties
Accessible surface: 566.537	Positive charged surface: 366.331	Negative charged surface: 195.496	Volume: 308.375
Hydrophobic surface: 490.611	Hydrophilic surface: 75.926

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.