MMsINC Database Search


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MMsINC code: MMs00122180

Type: Neutral
Formula: C₁₇H₁₈FN₃O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)Nc1ccccc1

InChI:

InChI=1/C17H18FN3O/c18-15-8-4-5-9-16(15)20-10-12-21(13-11-20)17(22)19-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.135 kcal/mol

Physical Properties
Molecular Weight: 299.349 g/mol	logS: -3.48777	SlogP: 3.1798	Reactive groups: 0

Topological Properties
Globularity: 0.0740658	Sterimol/B1: 3.26214	Sterimol/B2: 3.43497	Sterimol/B3: 4.6366
Sterimol/B4: 4.66847	Sterimol/L: 17.3407

Surface and Volume Properties
Accessible surface: 542.515	Positive charged surface: 342.215	Negative charged surface: 200.301	Volume: 287.625
Hydrophobic surface: 497.338	Hydrophilic surface: 45.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.