MMsINC Database Search


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MMsINC code: MMs03414173

Type: Neutral
Formula: C₁₉H₂₂FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CC(NCC1)CC

InChI:

InChI=1/C19H22FN3O3/c1-2-11-9-22(6-5-21-11)17-8-16-13(7-15(17)20)18(24)14(19(25)26)10-23(16)12-3-4-12/h7-8,10-12,21H,2-6,9H2,1H3,(H,25,26)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.044 kcal/mol

Physical Properties
Molecular Weight: 359.401 g/mol	logS: -3.26357	SlogP: 2.1475	Reactive groups: 1

Topological Properties
Globularity: 0.0939156	Sterimol/B1: 2.59609	Sterimol/B2: 5.06103	Sterimol/B3: 5.79207
Sterimol/B4: 5.80128	Sterimol/L: 16.8955

Surface and Volume Properties
Accessible surface: 600.297	Positive charged surface: 401.608	Negative charged surface: 198.689	Volume: 331.125
Hydrophobic surface: 384.518	Hydrophilic surface: 215.779

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.