MMsINC Database Search


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MMsINC code: MMs03406437

Type: Neutral
Formula: C₁₇H₂₂FN₃O₃

SMILES:

Fc1cc(N2CC(OC2=O)CNC(=O)C)ccc1N1CCCCC1

InChI:

InChI=1/C17H22FN3O3/c1-12(22)19-10-14-11-21(17(23)24-14)13-5-6-16(15(18)9-13)20-7-3-2-4-8-20/h5-6,9,14H,2-4,7-8,10-11H2,1H3,(H,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.092 kcal/mol

Physical Properties
Molecular Weight: 335.379 g/mol	logS: -2.86311	SlogP: 2.2773	Reactive groups: 0

Topological Properties
Globularity: 0.0440314	Sterimol/B1: 3.32367	Sterimol/B2: 3.37154	Sterimol/B3: 3.94792
Sterimol/B4: 4.77402	Sterimol/L: 19.8376

Surface and Volume Properties
Accessible surface: 588.699	Positive charged surface: 403.182	Negative charged surface: 185.517	Volume: 314.125
Hydrophobic surface: 469.061	Hydrophilic surface: 119.638

Pharmacophoric Properties
Hydrogen bond donors: 1	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.