MMsINC Database Search


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MMsINC code: MMs03448612

Type: Neutral
Formula: C₁₉H₂₄FN₃O₃

SMILES:

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

InChI:

InChI=1/C19H24FN3O3/c1-11-9-22(6-5-21-11)16-8-15-12(7-14(16)20)17(24)13(18(25)26)10-23(15)19(2,3)4/h7-8,10-11,21H,5-6,9H2,1-4H3,(H,25,26)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.491 kcal/mol

Physical Properties
Molecular Weight: 361.417 g/mol	logS: -3.49105	SlogP: 2.3935	Reactive groups: 1

Topological Properties
Globularity: 0.118351	Sterimol/B1: 2.44792	Sterimol/B2: 4.7485	Sterimol/B3: 5.9662
Sterimol/B4: 6.07472	Sterimol/L: 15.8104

Surface and Volume Properties
Accessible surface: 577.154	Positive charged surface: 383.878	Negative charged surface: 193.276	Volume: 333.875
Hydrophobic surface: 353.666	Hydrophilic surface: 223.488

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.