MMsINC Database Search


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MMsINC code: MMs00120780

Type: Neutral
Formula: C₁₇H₁₇FN₂O

SMILES:

Fc1ccccc1C(=O)Nc1ccc(N2CCCC2)cc1

InChI:

InChI=1/C17H17FN2O/c18-16-6-2-1-5-15(16)17(21)19-13-7-9-14(10-8-13)20-11-3-4-12-20/h1-2,5-10H,3-4,11-12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.954 kcal/mol

Physical Properties
Molecular Weight: 284.334 g/mol	logS: -4.12964	SlogP: 3.6782	Reactive groups: 0

Topological Properties
Globularity: 0.0230678	Sterimol/B1: 2.63322	Sterimol/B2: 2.84593	Sterimol/B3: 3.55556
Sterimol/B4: 5.13068	Sterimol/L: 17.3109

Surface and Volume Properties
Accessible surface: 518.09	Positive charged surface: 321.362	Negative charged surface: 196.728	Volume: 272.875
Hydrophobic surface: 467.503	Hydrophilic surface: 50.587

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.