MMsINC Database Search


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MMsINC code: MMs03448615

Type: Neutral
Formula: C₁₉H₂₂FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CCC2)cc1N1CC(NCC1)C

InChI:

InChI=1/C19H22FN3O3/c1-11-9-22(6-5-21-11)17-8-16-13(7-15(17)20)18(24)14(19(25)26)10-23(16)12-3-2-4-12/h7-8,10-12,21H,2-6,9H2,1H3,(H,25,26)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.947 kcal/mol

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

Topological Properties
Globularity: 0.103259	Sterimol/B1: 2.41331	Sterimol/B2: 4.66884	Sterimol/B3: 5.99559
Sterimol/B4: 6.29251	Sterimol/L: 15.6347

Surface and Volume Properties
Accessible surface: 584.34	Positive charged surface: 293.502	Negative charged surface: 146.6	Volume: 330.625
Hydrophobic surface: 402.125	Hydrophilic surface: 182.215

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.