MMsINC Database Search


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MMsINC code: MMs02998958

Type: Neutral
Formula: C₂₁H₁₄FNO

SMILES:

Fc1c2c(cccc2)c(cc1)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H14FNO/c22-19-13-12-18(16-9-3-4-10-17(16)19)21(24)23-20-11-5-7-14-6-1-2-8-15(14)20/h1-13H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.858 kcal/mol

Physical Properties
Molecular Weight: 315.347 g/mol	logS: -7.40561	SlogP: 5.3844	Reactive groups: 0

Topological Properties
Globularity: 0.0170346	Sterimol/B1: 2.097	Sterimol/B2: 3.42353	Sterimol/B3: 3.75051
Sterimol/B4: 6.50169	Sterimol/L: 15.8077

Surface and Volume Properties
Accessible surface: 530.287	Positive charged surface: 259.399	Negative charged surface: 249.14	Volume: 298.75
Hydrophobic surface: 505.703	Hydrophilic surface: 24.584

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.