MMsINC Database Search


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MMsINC code: MMs00250431

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂

SMILES:

Fc1ccc(NC(=O)CN2C(=Nc3c(cccc3)C2=O)C(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8203 kcal/mol

Physical Properties
Molecular Weight: 339.37 g/mol	logS: -4.78777	SlogP: 3.6062	Reactive groups: 0

Topological Properties
Globularity: 0.107109	Sterimol/B1: 2.45293	Sterimol/B2: 3.22168	Sterimol/B3: 4.67156
Sterimol/B4: 8.71567	Sterimol/L: 16.1031

Surface and Volume Properties
Accessible surface: 588.632	Positive charged surface: 334.299	Negative charged surface: 254.333	Volume: 317.25
Hydrophobic surface: 481.422	Hydrophilic surface: 107.21

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.