MMsINC Database Search


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MMsINC code: MMs00332395

Type: Neutral
Formula: C₂₁H₂₄FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)C1CCN(CC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H24FN3O2/c22-19-8-6-17(7-9-19)14-23-20(26)18-10-12-25(13-11-18)21(27)24-15-16-4-2-1-3-5-16/h1-9,18H,10-15H2,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9163 kcal/mol

Physical Properties
Molecular Weight: 369.44 g/mol	logS: -3.81055	SlogP: 3.5965	Reactive groups: 0

Topological Properties
Globularity: 0.0430596	Sterimol/B1: 2.63051	Sterimol/B2: 3.67242	Sterimol/B3: 3.68734
Sterimol/B4: 5.70731	Sterimol/L: 21.3092

Surface and Volume Properties
Accessible surface: 675.158	Positive charged surface: 426.063	Negative charged surface: 249.095	Volume: 360
Hydrophobic surface: 588.789	Hydrophilic surface: 86.369

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.