MMsINC Database Search


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MMsINC code: MMs02761957

Type: Neutral
Formula: C₁₉H₁₇FN₂O

SMILES:

Fc1cc(ccc1)/C(=C\c1ccc(N2CCOCC2)cc1)/C#N

InChI:

InChI=1/C19H17FN2O/c20-18-3-1-2-16(13-18)17(14-21)12-15-4-6-19(7-5-15)22-8-10-23-11-9-22/h1-7,12-13H,8-11H2/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.79 kcal/mol

Physical Properties
Molecular Weight: 308.356 g/mol	logS: -4.53299	SlogP: 3.72648	Reactive groups: 0

Topological Properties
Globularity: 0.0461568	Sterimol/B1: 2.63838	Sterimol/B2: 4.24889	Sterimol/B3: 4.32274
Sterimol/B4: 4.96665	Sterimol/L: 17.4794

Surface and Volume Properties
Accessible surface: 557.077	Positive charged surface: 343.293	Negative charged surface: 213.783	Volume: 299.75
Hydrophobic surface: 477.15	Hydrophilic surface: 79.927

Pharmacophoric Properties
Hydrogen bond donors: 0	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.