MMsINC Database Search


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MMsINC code: MMs02798381

Type: Neutral
Formula: C₁₉H₁₉FN₂O₂

SMILES:

Fc1ccccc1C(=O)N1C2CC(O)(CC1CC2)c1cccnc1

InChI:

InChI=1/C19H19FN2O2/c20-17-6-2-1-5-16(17)18(23)22-14-7-8-15(22)11-19(24,10-14)13-4-3-9-21-12-13/h1-6,9,12,14-15,24H,7-8,10-11H2/t14-,15+,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=354.961 kcal/mol

Physical Properties
Molecular Weight: 326.371 g/mol	logS: -3.13198	SlogP: 3.187	Reactive groups: 0

Topological Properties
Globularity: 0.153857	Sterimol/B1: 2.98906	Sterimol/B2: 3.86219	Sterimol/B3: 4.47919
Sterimol/B4: 5.9149	Sterimol/L: 14.6059

Surface and Volume Properties
Accessible surface: 506.835	Positive charged surface: 315.059	Negative charged surface: 191.776	Volume: 295.75
Hydrophobic surface: 419.214	Hydrophilic surface: 87.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.