MMsINC Database Search


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MMsINC code: MMs00242717

Type: Neutral
Formula: C₁₇H₁₈FN₃O

SMILES:

Fc1ccccc1Nc1ncc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C17H18FN3O/c18-14-6-2-3-7-15(14)20-16-9-8-13(12-19-16)17(22)21-10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7047 kcal/mol

Physical Properties
Molecular Weight: 299.349 g/mol	logS: -3.14759	SlogP: 3.5904	Reactive groups: 0

Topological Properties
Globularity: 0.0575274	Sterimol/B1: 2.47942	Sterimol/B2: 2.88377	Sterimol/B3: 4.57333
Sterimol/B4: 5.93428	Sterimol/L: 16.6838

Surface and Volume Properties
Accessible surface: 534.204	Positive charged surface: 355.449	Negative charged surface: 178.755	Volume: 283.375
Hydrophobic surface: 473.258	Hydrophilic surface: 60.946

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.