MMsINC Database Search


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MMsINC code: MMs00572239

Type: Neutral
Formula: C₁₄H₁₃FN₂O

SMILES:

Fc1cc(ccc1)CCC(=O)Nc1ncccc1

InChI:

InChI=1/C14H13FN2O/c15-12-5-3-4-11(10-12)7-8-14(18)17-13-6-1-2-9-16-13/h1-6,9-10H,7-8H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6859 kcal/mol

Physical Properties
Molecular Weight: 244.269 g/mol	logS: -2.64636	SlogP: 2.79197	Reactive groups: 0

Topological Properties
Globularity: 0.0561798	Sterimol/B1: 2.96562	Sterimol/B2: 3.64532	Sterimol/B3: 3.83026
Sterimol/B4: 4.79735	Sterimol/L: 16.3496

Surface and Volume Properties
Accessible surface: 477.842	Positive charged surface: 285.429	Negative charged surface: 192.412	Volume: 234.25
Hydrophobic surface: 419.917	Hydrophilic surface: 57.925

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.