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MMsINC code: MMs01964524

Type: Neutral
Formula: C₁₉H₁₈FN₃O

SMILES:

Fc1cc(ccc1)C(=O)NCCc1[nH]c(nc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H18FN3O/c1-13-5-7-14(8-6-13)18-22-12-17(23-18)9-10-21-19(24)15-3-2-4-16(20)11-15/h2-8,11-12H,9-10H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7791 kcal/mol

Physical Properties
Molecular Weight: 323.371 g/mol	logS: -5.57208	SlogP: 3.49669	Reactive groups: 0

Topological Properties
Globularity: 0.0365695	Sterimol/B1: 2.59359	Sterimol/B2: 3.77952	Sterimol/B3: 4.08881
Sterimol/B4: 6.067	Sterimol/L: 20.7326

Surface and Volume Properties
Accessible surface: 612.254	Positive charged surface: 366.231	Negative charged surface: 246.023	Volume: 313.375
Hydrophobic surface: 539.639	Hydrophilic surface: 72.615

Pharmacophoric Properties
Hydrogen bond donors: 3	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.