MMsINC Database Search


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MMsINC code: MMs00978934

Type: Neutral
Formula: C₂₁H₂₃FN₂O

SMILES:

Fc1ccc(N2C(N3C(CCC3)C2=O)c2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C21H23FN2O/c1-14(2)15-5-7-16(8-6-15)20-23-13-3-4-19(23)21(25)24(20)18-11-9-17(22)10-12-18/h5-12,14,19-20H,3-4,13H2,1-2H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.98 kcal/mol

Physical Properties
Molecular Weight: 338.426 g/mol	logS: -5.52806	SlogP: 4.5544	Reactive groups: 0

Topological Properties
Globularity: 0.161291	Sterimol/B1: 2.37125	Sterimol/B2: 3.61901	Sterimol/B3: 5.52172
Sterimol/B4: 8.97594	Sterimol/L: 13.4934

Surface and Volume Properties
Accessible surface: 562.64	Positive charged surface: 359.258	Negative charged surface: 203.382	Volume: 329.75
Hydrophobic surface: 484.919	Hydrophilic surface: 77.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.