MMsINC Database Search


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MMsINC code: MMs00500173

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)N1CCN(CC1)c1oc2c(n1)cccc2

InChI:

InChI=1/C18H16FN3O2/c19-14-5-3-4-13(12-14)17(23)21-8-10-22(11-9-21)18-20-15-6-1-2-7-16(15)24-18/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.94 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -4.82234	SlogP: 2.9293	Reactive groups: 0

Topological Properties
Globularity: 0.0564558	Sterimol/B1: 3.62541	Sterimol/B2: 3.94941	Sterimol/B3: 4.06838
Sterimol/B4: 5.03999	Sterimol/L: 17.2301

Surface and Volume Properties
Accessible surface: 553.683	Positive charged surface: 337.635	Negative charged surface: 216.048	Volume: 297
Hydrophobic surface: 471.426	Hydrophilic surface: 82.257

Pharmacophoric Properties
Hydrogen bond donors: 0	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.