MMsINC Database Search


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MMsINC code: MMs02727428

Type: Neutral
Formula: C₂₃H₁₈FN₃O

SMILES:

Fc1cc(ccc1)C(=O)NCc1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H18FN3O/c24-20-11-7-10-18(14-20)23(28)25-15-19-16-27(21-12-5-2-6-13-21)26-22(19)17-8-3-1-4-9-17/h1-14,16H,15H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9771 kcal/mol

Physical Properties
Molecular Weight: 371.415 g/mol	logS: -6.14298	SlogP: 4.8748	Reactive groups: 0

Topological Properties
Globularity: 0.0931297	Sterimol/B1: 2.63731	Sterimol/B2: 4.44358	Sterimol/B3: 4.48955
Sterimol/B4: 9.58993	Sterimol/L: 17.532

Surface and Volume Properties
Accessible surface: 644.823	Positive charged surface: 318.877	Negative charged surface: 325.946	Volume: 354.875
Hydrophobic surface: 573.025	Hydrophilic surface: 71.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.