MMsINC Database Search


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MMsINC code: MMs00892587

Type: Neutral
Formula: C₁₉H₁₉F₂N₃O₂

SMILES:

Fc1cc(-n2c3c(nc2C)cc(cc3)C(=O)NCCCOC)ccc1F

InChI:

InChI=1/C19H19F2N3O2/c1-12-23-17-10-13(19(25)22-8-3-9-26-2)4-7-18(17)24(12)14-5-6-15(20)16(21)11-14/h4-7,10-11H,3,8-9H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2014 kcal/mol

Physical Properties
Molecular Weight: 359.376 g/mol	logS: -4.59524	SlogP: 3.37842	Reactive groups: 0

Topological Properties
Globularity: 0.0237483	Sterimol/B1: 2.41007	Sterimol/B2: 3.30393	Sterimol/B3: 3.67022
Sterimol/B4: 7.65616	Sterimol/L: 19.1637

Surface and Volume Properties
Accessible surface: 631.678	Positive charged surface: 397.533	Negative charged surface: 234.145	Volume: 329.375
Hydrophobic surface: 552.142	Hydrophilic surface: 79.536

Pharmacophoric Properties
Hydrogen bond donors: 1	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.