MMsINC Database Search


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MMsINC code: MMs01191882

Type: Neutral
Formula: C₂₂H₂₅FN₂O

SMILES:

Fc1cc(ccc1)C(CC(=O)NC(C)(C)C)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H25FN2O/c1-22(2,3)24-21(26)13-18(15-8-7-9-16(23)12-15)19-14-25(4)20-11-6-5-10-17(19)20/h5-12,14,18H,13H2,1-4H3,(H,24,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6071 kcal/mol

Physical Properties
Molecular Weight: 352.453 g/mol	logS: -4.57738	SlogP: 5.1133	Reactive groups: 0

Topological Properties
Globularity: 0.183533	Sterimol/B1: 2.50004	Sterimol/B2: 3.82974	Sterimol/B3: 5.5769
Sterimol/B4: 8.50264	Sterimol/L: 15.5249

Surface and Volume Properties
Accessible surface: 629.817	Positive charged surface: 394.327	Negative charged surface: 230.075	Volume: 356.75
Hydrophobic surface: 550.105	Hydrophilic surface: 79.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.