MMsINC Database Search


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MMsINC code: MMs01074233

Type: Neutral
Formula: C₁₇H₁₅FN₂O

SMILES:

Fc1ccc(NC(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C17H15FN2O/c18-13-6-8-14(9-7-13)20-17(21)10-5-12-11-19-16-4-2-1-3-15(12)16/h1-4,6-9,11,19H,5,10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5685 kcal/mol

Physical Properties
Molecular Weight: 282.318 g/mol	logS: -3.88314	SlogP: 3.87827	Reactive groups: 0

Topological Properties
Globularity: 0.0514044	Sterimol/B1: 2.55454	Sterimol/B2: 3.1749	Sterimol/B3: 3.67892
Sterimol/B4: 6.59126	Sterimol/L: 17.1793

Surface and Volume Properties
Accessible surface: 533.575	Positive charged surface: 297.703	Negative charged surface: 231.152	Volume: 270.125
Hydrophobic surface: 444.427	Hydrophilic surface: 89.148

Pharmacophoric Properties
Hydrogen bond donors: 2	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.