MMsINC Database Search


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MMsINC code: MMs00996786

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C19H18FN3O2/c1-12-7-8-16(13(2)11-12)21-17(24)9-10-18-22-19(23-25-18)14-5-3-4-6-15(14)20/h3-8,11H,9-10H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8114 kcal/mol

Physical Properties
Molecular Weight: 339.37 g/mol	logS: -6.02648	SlogP: 4.06381	Reactive groups: 0

Topological Properties
Globularity: 0.0311258	Sterimol/B1: 2.67765	Sterimol/B2: 3.8629	Sterimol/B3: 4.34429
Sterimol/B4: 4.93107	Sterimol/L: 20.3292

Surface and Volume Properties
Accessible surface: 623.038	Positive charged surface: 362.461	Negative charged surface: 260.577	Volume: 318.75
Hydrophobic surface: 544.077	Hydrophilic surface: 78.961

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.