MMsINC Database Search


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MMsINC code: MMs00968789

Type: Neutral
Formula: C₁₉H₁₉FN₂O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CN1CC(CC1=O)c1ccccc1

InChI:

InChI=1/C19H19FN2O2/c20-17-8-6-14(7-9-17)11-21-18(23)13-22-12-16(10-19(22)24)15-4-2-1-3-5-15/h1-9,16H,10-13H2,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9686 kcal/mol

Physical Properties
Molecular Weight: 326.371 g/mol	logS: -3.62726	SlogP: 2.7244	Reactive groups: 0

Topological Properties
Globularity: 0.0514748	Sterimol/B1: 2.25438	Sterimol/B2: 2.96279	Sterimol/B3: 3.8793
Sterimol/B4: 6.7795	Sterimol/L: 19.0925

Surface and Volume Properties
Accessible surface: 600.213	Positive charged surface: 353.172	Negative charged surface: 247.041	Volume: 312.625
Hydrophobic surface: 509.767	Hydrophilic surface: 90.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.