MMsINC Database Search


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MMsINC code: MMs01810612

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nc(on1)CCC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C18H16FN3O2/c1-12-3-2-4-15(11-12)20-16(23)9-10-17-21-18(22-24-17)13-5-7-14(19)8-6-13/h2-8,11H,9-10H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8856 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -5.86601	SlogP: 3.75539	Reactive groups: 0

Topological Properties
Globularity: 0.034684	Sterimol/B1: 2.51733	Sterimol/B2: 2.54285	Sterimol/B3: 4.81539
Sterimol/B4: 5.2554	Sterimol/L: 20.3897

Surface and Volume Properties
Accessible surface: 593.327	Positive charged surface: 335.492	Negative charged surface: 257.834	Volume: 301.75
Hydrophobic surface: 502.003	Hydrophilic surface: 91.324

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.