MMsINC Database Search


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MMsINC code: MMs00094121

Type: Neutral
Formula: C₁₆H₁₆FN₃O

SMILES:

Fc1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C16H16FN3O/c17-14-6-4-13(5-7-14)16(21)20-11-9-19(10-12-20)15-3-1-2-8-18-15/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.367 kcal/mol

Physical Properties
Molecular Weight: 285.322 g/mol	logS: -2.64371	SlogP: 2.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0810706	Sterimol/B1: 2.48057	Sterimol/B2: 3.59898	Sterimol/B3: 3.7625
Sterimol/B4: 6.26976	Sterimol/L: 15.6253

Surface and Volume Properties
Accessible surface: 503.349	Positive charged surface: 326.091	Negative charged surface: 177.258	Volume: 267.75
Hydrophobic surface: 450.801	Hydrophilic surface: 52.548

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.