MMsINC Database Search


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MMsINC code: MMs00874830

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9071 kcal/mol

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

Topological Properties
Globularity: 0.0284729	Sterimol/B1: 3.41517	Sterimol/B2: 3.42308	Sterimol/B3: 3.56672
Sterimol/B4: 4.54683	Sterimol/L: 20.4076

Surface and Volume Properties
Accessible surface: 595.876	Positive charged surface: 342.128	Negative charged surface: 253.748	Volume: 303.375
Hydrophobic surface: 509.294	Hydrophilic surface: 86.582

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.