MMsINC Database Search


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MMsINC code: MMs00084527

Type: Neutral
Formula: C₁₇H₁₅FN₂O

SMILES:

Fc1ccc(cc1)-c1ccc(cc1)-c1nc(on1)CCC

InChI:

InChI=1/C17H15FN2O/c1-2-3-16-19-17(20-21-16)14-6-4-12(5-7-14)13-8-10-15(18)11-9-13/h4-11H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7382 kcal/mol

Physical Properties
Molecular Weight: 282.318 g/mol	logS: -6.78255	SlogP: 4.49517	Reactive groups: 0

Topological Properties
Globularity: 0.0139548	Sterimol/B1: 2.46139	Sterimol/B2: 3.24786	Sterimol/B3: 3.29066
Sterimol/B4: 5.07432	Sterimol/L: 18.7736

Surface and Volume Properties
Accessible surface: 528.402	Positive charged surface: 279.281	Negative charged surface: 239.48	Volume: 270.625
Hydrophobic surface: 458.483	Hydrophilic surface: 69.919

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.