MMsINC Database Search


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MMsINC code: MMs03270649

Type: Neutral
Formula: C₂₁H₂₀FNO₃

SMILES:

Fc1cc(ccc1)C1N(CC(C)C)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C21H20FNO3/c1-13(2)12-23-18(15-9-6-10-16(22)11-15)17(20(25)21(23)26)19(24)14-7-4-3-5-8-14/h3-11,13,17-18H,12H2,1-2H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.533 kcal/mol

Physical Properties
Molecular Weight: 353.393 g/mol	logS: -4.78667	SlogP: 3.5287	Reactive groups: 0

Topological Properties
Globularity: 0.166602	Sterimol/B1: 2.44776	Sterimol/B2: 2.91675	Sterimol/B3: 5.97573
Sterimol/B4: 8.78414	Sterimol/L: 15.3604

Surface and Volume Properties
Accessible surface: 590.331	Positive charged surface: 304.758	Negative charged surface: 285.574	Volume: 333.75
Hydrophobic surface: 461.268	Hydrophilic surface: 129.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.