MMsINC Database Search


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MMsINC code: MMs01067920

Type: Neutral
Formula: C₂₂H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)-c1n(CC(=O)Nc2cc(ccc2)C)c(C)c(c1)C(=O)C

InChI:

InChI=1/C22H21FN2O2/c1-14-5-4-6-19(11-14)24-22(27)13-25-15(2)20(16(3)26)12-21(25)17-7-9-18(23)10-8-17/h4-12H,13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.55 kcal/mol

Physical Properties
Molecular Weight: 364.42 g/mol	logS: -5.50828	SlogP: 5.01874	Reactive groups: 0

Topological Properties
Globularity: 0.0898245	Sterimol/B1: 3.63371	Sterimol/B2: 4.11411	Sterimol/B3: 5.34223
Sterimol/B4: 7.1403	Sterimol/L: 16.8567

Surface and Volume Properties
Accessible surface: 628.396	Positive charged surface: 350.098	Negative charged surface: 278.298	Volume: 352.625
Hydrophobic surface: 559.885	Hydrophilic surface: 68.511

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.