MMsINC Database Search


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MMsINC code: MMs00713936

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCc1nc2c(n1CCC)cccc2

InChI:

InChI=1/C18H18FN3O/c1-2-11-22-16-6-4-3-5-15(16)21-17(22)12-20-18(23)13-7-9-14(19)10-8-13/h3-10H,2,11-12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9166 kcal/mol

Physical Properties
Molecular Weight: 311.36 g/mol	logS: -4.2684	SlogP: 4.0482	Reactive groups: 0

Topological Properties
Globularity: 0.134325	Sterimol/B1: 2.06805	Sterimol/B2: 4.08728	Sterimol/B3: 4.63419
Sterimol/B4: 8.65441	Sterimol/L: 15.9629

Surface and Volume Properties
Accessible surface: 562.327	Positive charged surface: 317.873	Negative charged surface: 244.454	Volume: 301.375
Hydrophobic surface: 469.384	Hydrophilic surface: 92.943

Pharmacophoric Properties
Hydrogen bond donors: 1	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.