MMsINC Database Search


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MMsINC code: MMs01050483

Type: Neutral
Formula: C₁₇H₁₅FN₂O₂

SMILES:

Fc1cc(NC(=O)CN2c3c(CCC2=O)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1068 kcal/mol

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

Topological Properties
Globularity: 0.144168	Sterimol/B1: 2.65793	Sterimol/B2: 2.92264	Sterimol/B3: 5.17876
Sterimol/B4: 7.11656	Sterimol/L: 13.8843

Surface and Volume Properties
Accessible surface: 517.303	Positive charged surface: 291.067	Negative charged surface: 226.236	Volume: 275.5
Hydrophobic surface: 443.984	Hydrophilic surface: 73.319

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.