MMsINC Database Search


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MMsINC code: MMs01043436

Type: Neutral
Formula: C₂₁H₁₉FN₂O

SMILES:

Fc1cc2c(ncc(C(=O)c3ccccc3)c2N2CCCCC2)cc1

InChI:

InChI=1/C21H19FN2O/c22-16-9-10-19-17(13-16)20(24-11-5-2-6-12-24)18(14-23-19)21(25)15-7-3-1-4-8-15/h1,3-4,7-10,13-14H,2,5-6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.087 kcal/mol

Physical Properties
Molecular Weight: 334.394 g/mol	logS: -5.02277	SlogP: 4.5952	Reactive groups: 0

Topological Properties
Globularity: 0.191913	Sterimol/B1: 2.40323	Sterimol/B2: 2.72405	Sterimol/B3: 5.51884
Sterimol/B4: 7.4728	Sterimol/L: 14.5186

Surface and Volume Properties
Accessible surface: 535.426	Positive charged surface: 325.876	Negative charged surface: 206.492	Volume: 318.875
Hydrophobic surface: 487.898	Hydrophilic surface: 47.528

Pharmacophoric Properties
Hydrogen bond donors: 0	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.