MMsINC Database Search


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MMsINC code: MMs00269142

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)NCCc1c2c([nH]c1)cc(OC)cc2

InChI:

InChI=1/C18H17FN2O2/c1-23-15-6-7-16-13(11-21-17(16)10-15)8-9-20-18(22)12-2-4-14(19)5-3-12/h2-7,10-11,21H,8-9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5939 kcal/mol

Physical Properties
Molecular Weight: 312.344 g/mol	logS: -3.99564	SlogP: 3.28807	Reactive groups: 0

Topological Properties
Globularity: 0.048886	Sterimol/B1: 2.02852	Sterimol/B2: 3.77511	Sterimol/B3: 3.88436
Sterimol/B4: 7.76521	Sterimol/L: 18.5065

Surface and Volume Properties
Accessible surface: 571.996	Positive charged surface: 351.322	Negative charged surface: 215.826	Volume: 297.75
Hydrophobic surface: 471.64	Hydrophilic surface: 100.356

Pharmacophoric Properties
Hydrogen bond donors: 2	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.