MMsINC Database Search


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MMsINC code: MMs03042680

Type: Neutral
Formula: C₁₉H₁₉FN₂O₂

SMILES:

Fc1ccccc1-c1[nH]c2c(cc(cc2)C(O)=O)c1CCCCN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1881 kcal/mol

Physical Properties
Molecular Weight: 326.371 g/mol	logS: -4.46427	SlogP: 3.95357	Reactive groups: 0

Topological Properties
Globularity: 0.100521	Sterimol/B1: 2.22323	Sterimol/B2: 2.48014	Sterimol/B3: 5.01393
Sterimol/B4: 9.51912	Sterimol/L: 15.1335

Surface and Volume Properties
Accessible surface: 590.059	Positive charged surface: 368.021	Negative charged surface: 216.973	Volume: 312.875
Hydrophobic surface: 404.235	Hydrophilic surface: 185.824

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.