MMsINC Database Search


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MMsINC code: MMs01280877

Type: Neutral
Formula: C₂₃H₁₈FN₃O

SMILES:

Fc1ccccc1CNC(=O)c1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1523 kcal/mol

Physical Properties
Molecular Weight: 371.415 g/mol	logS: -6.2959	SlogP: 4.8748	Reactive groups: 0

Topological Properties
Globularity: 0.0536731	Sterimol/B1: 2.42274	Sterimol/B2: 3.19104	Sterimol/B3: 4.06243
Sterimol/B4: 12.4549	Sterimol/L: 16.1446

Surface and Volume Properties
Accessible surface: 652.212	Positive charged surface: 344.548	Negative charged surface: 307.664	Volume: 356.625
Hydrophobic surface: 599.728	Hydrophilic surface: 52.484

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.