MMsINC Database Search


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MMsINC code: MMs00367367

Type: Neutral
Formula: C₁₆H₁₉FN₂O₂

SMILES:

Fc1ccc(N2CC(CC2=O)C(=O)N2CCCCC2)cc1

InChI:

InChI=1/C16H19FN2O2/c17-13-4-6-14(7-5-13)19-11-12(10-15(19)20)16(21)18-8-2-1-3-9-18/h4-7,12H,1-3,8-11H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1811 kcal/mol

Physical Properties
Molecular Weight: 290.338 g/mol	logS: -2.38393	SlogP: 2.1911	Reactive groups: 0

Topological Properties
Globularity: 0.0883458	Sterimol/B1: 2.60917	Sterimol/B2: 3.53889	Sterimol/B3: 4.35689
Sterimol/B4: 4.82452	Sterimol/L: 16.1762

Surface and Volume Properties
Accessible surface: 503.507	Positive charged surface: 328.793	Negative charged surface: 174.714	Volume: 274.375
Hydrophobic surface: 447.105	Hydrophilic surface: 56.402

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