MMsINC Database Search


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MMsINC code: MMs00796912

Type: Neutral
Formula: C₁₇H₁₅FN₂O₂

SMILES:

Fc1ccccc1C(=O)Nc1ccccc1C(=O)NCC=C

InChI:

InChI=1/C17H15FN2O2/c1-2-11-19-16(21)13-8-4-6-10-15(13)20-17(22)12-7-3-5-9-14(12)18/h2-10H,1,11H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8166 kcal/mol

Physical Properties
Molecular Weight: 298.317 g/mol	logS: -4.29221	SlogP: 2.9938	Reactive groups: 0

Topological Properties
Globularity: 0.0298949	Sterimol/B1: 2.2102	Sterimol/B2: 2.60738	Sterimol/B3: 3.10066
Sterimol/B4: 9.02208	Sterimol/L: 16.2296

Surface and Volume Properties
Accessible surface: 542.844	Positive charged surface: 297.328	Negative charged surface: 245.517	Volume: 281.75
Hydrophobic surface: 420.734	Hydrophilic surface: 122.11

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.