MMsINC Database Search


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MMsINC code: MMs00180474

Type: Neutral
Formula: C₂₀H₁₆FN₃O₃

SMILES:

Fc1ccc(cc1)C(=O)C(N1C=CC=CC1=O)C(=O)NCc1ncccc1

InChI:

InChI=1/C20H16FN3O3/c21-15-9-7-14(8-10-15)19(26)18(24-12-4-2-6-17(24)25)20(27)23-13-16-5-1-3-11-22-16/h1-12,18H,13H2,(H,23,27)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.648 kcal/mol

Physical Properties
Molecular Weight: 365.364 g/mol	logS: -3.81383	SlogP: 2.2669	Reactive groups: 0

Topological Properties
Globularity: 0.116661	Sterimol/B1: 2.45746	Sterimol/B2: 5.15118	Sterimol/B3: 5.49494
Sterimol/B4: 5.96058	Sterimol/L: 14.9849

Surface and Volume Properties
Accessible surface: 607.838	Positive charged surface: 330.593	Negative charged surface: 277.245	Volume: 330.875
Hydrophobic surface: 520.933	Hydrophilic surface: 86.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.