MMsINC Database Search


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MMsINC code: MMs00494935

Type: Neutral
Formula: C₁₈H₁₂FNO

SMILES:

Fc1ccc(cc1)CN1c2c3c(cccc3ccc2)C1=O

InChI:

InChI=1/C18H12FNO/c19-14-9-7-12(8-10-14)11-20-16-6-2-4-13-3-1-5-15(17(13)16)18(20)21/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8289 kcal/mol

Physical Properties
Molecular Weight: 277.298 g/mol	logS: -5.54414	SlogP: 4.4057	Reactive groups: 0

Topological Properties
Globularity: 0.122882	Sterimol/B1: 3.0533	Sterimol/B2: 3.19341	Sterimol/B3: 4.63116
Sterimol/B4: 6.78108	Sterimol/L: 13.2576

Surface and Volume Properties
Accessible surface: 481.027	Positive charged surface: 243.436	Negative charged surface: 226.77	Volume: 259.625
Hydrophobic surface: 435.703	Hydrophilic surface: 45.324

Pharmacophoric Properties
Hydrogen bond donors: 0	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.