MMsINC Database Search


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MMsINC code: MMs00691847

Type: Neutral
Formula: C₂₁H₁₉F₂NO₂

SMILES:

Fc1cc(NCc2cc(OCc3ccccc3)c(OC)cc2)ccc1F

InChI:

InChI=1/C21H19F2NO2/c1-25-20-10-7-16(13-24-17-8-9-18(22)19(23)12-17)11-21(20)26-14-15-5-3-2-4-6-15/h2-12,24H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6958 kcal/mol

Physical Properties
Molecular Weight: 355.384 g/mol	logS: -5.40786	SlogP: 5.6973	Reactive groups: 0

Topological Properties
Globularity: 0.0794506	Sterimol/B1: 1.969	Sterimol/B2: 3.35566	Sterimol/B3: 4.22606
Sterimol/B4: 9.38082	Sterimol/L: 18.0354

Surface and Volume Properties
Accessible surface: 646.524	Positive charged surface: 382.747	Negative charged surface: 263.777	Volume: 333.5
Hydrophobic surface: 610.528	Hydrophilic surface: 35.996

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.