MMsINC Database Search


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MMsINC code: MMs01748745

Type: Neutral
Formula: C₁₆H₁₇FN₂O

SMILES:

Fc1cc2c(nc(cc2C(=O)N2CCCCC2)C)cc1

InChI:

InChI=1/C16H17FN2O/c1-11-9-14(16(20)19-7-3-2-4-8-19)13-10-12(17)5-6-15(13)18-11/h5-6,9-10H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9292 kcal/mol

Physical Properties
Molecular Weight: 272.323 g/mol	logS: -3.37608	SlogP: 3.30842	Reactive groups: 0

Topological Properties
Globularity: 0.12538	Sterimol/B1: 1.969	Sterimol/B2: 3.73498	Sterimol/B3: 3.83806
Sterimol/B4: 9.2171	Sterimol/L: 12.6205

Surface and Volume Properties
Accessible surface: 489.203	Positive charged surface: 314.153	Negative charged surface: 171.049	Volume: 259.875
Hydrophobic surface: 445.689	Hydrophilic surface: 43.514

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.