MMsINC Database Search


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MMsINC code: MMs01050482

Type: Neutral
Formula: C₁₇H₁₅FN₂O₂

SMILES:

Fc1ccccc1NC(=O)CN1c2c(CCC1=O)cccc2

InChI:

InChI=1/C17H15FN2O2/c18-13-6-2-3-7-14(13)19-16(21)11-20-15-8-4-1-5-12(15)9-10-17(20)22/h1-8H,9-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6391 kcal/mol

Physical Properties
Molecular Weight: 298.317 g/mol	logS: -3.83818	SlogP: 2.74357	Reactive groups: 0

Topological Properties
Globularity: 0.146268	Sterimol/B1: 2.60799	Sterimol/B2: 2.94671	Sterimol/B3: 5.22525
Sterimol/B4: 7.09295	Sterimol/L: 13.7535

Surface and Volume Properties
Accessible surface: 517.443	Positive charged surface: 293.229	Negative charged surface: 224.214	Volume: 275
Hydrophobic surface: 445.946	Hydrophilic surface: 71.497

Pharmacophoric Properties
Hydrogen bond donors: 1	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.