MMsINC Database Search


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MMsINC code: MMs01210431

Type: Neutral
Formula: C₂₂H₂₁F₃N₂O

SMILES:

Fc1cc(F)ccc1Cn1c(C(=O)NCc2ccc(F)cc2)c(C)c(C)c1C

InChI:

InChI=1/C22H21F3N2O/c1-13-14(2)21(22(28)26-11-16-4-7-18(23)8-5-16)27(15(13)3)12-17-6-9-19(24)10-20(17)25/h4-10H,11-12H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.211 kcal/mol

Physical Properties
Molecular Weight: 386.417 g/mol	logS: -5.07623	SlogP: 5.34176	Reactive groups: 0

Topological Properties
Globularity: 0.152921	Sterimol/B1: 3.87397	Sterimol/B2: 4.20758	Sterimol/B3: 4.45087
Sterimol/B4: 6.67314	Sterimol/L: 15.269

Surface and Volume Properties
Accessible surface: 586.396	Positive charged surface: 318.706	Negative charged surface: 267.69	Volume: 356.375
Hydrophobic surface: 533.636	Hydrophilic surface: 52.76

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.