MMsINC Database Search


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MMsINC code: MMs02739798

Type: Neutral
Formula: C₂₀H₂₃FN₂O

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)CC(C)c2ccccc2)cc1

InChI:

InChI=1/C20H23FN2O/c1-16(17-5-3-2-4-6-17)15-20(24)23-13-11-22(12-14-23)19-9-7-18(21)8-10-19/h2-10,16H,11-15H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.453 kcal/mol

Physical Properties
Molecular Weight: 326.415 g/mol	logS: -4.0492	SlogP: 3.6681	Reactive groups: 0

Topological Properties
Globularity: 0.0633573	Sterimol/B1: 2.11548	Sterimol/B2: 2.98534	Sterimol/B3: 5.42751
Sterimol/B4: 5.98391	Sterimol/L: 18.1748

Surface and Volume Properties
Accessible surface: 592.835	Positive charged surface: 371.62	Negative charged surface: 221.215	Volume: 328.625
Hydrophobic surface: 540.743	Hydrophilic surface: 52.092

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

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Ions/Tautomers related molecules: no related molecules available.