MMsINC Database Search


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MMsINC code: MMs03413115

Type: Neutral
Formula: C₁₉H₂₂FN₃O₄

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OCC)c1N1CC(N)CC1

InChI:

InChI=1/C19H22FN3O4/c1-2-27-18-15-12(7-14(20)16(18)22-6-5-10(21)8-22)17(24)13(19(25)26)9-23(15)11-3-4-11/h7,9-11H,2-6,8,21H2,1H3,(H,25,26)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.603 kcal/mol

Physical Properties
Molecular Weight: 375.4 g/mol	logS: -3.23837	SlogP: 1.8954	Reactive groups: 1

Topological Properties
Globularity: 0.07541	Sterimol/B1: 2.12808	Sterimol/B2: 3.14996	Sterimol/B3: 3.95301
Sterimol/B4: 8.97921	Sterimol/L: 15.4485

Surface and Volume Properties
Accessible surface: 575.484	Positive charged surface: 389.994	Negative charged surface: 185.49	Volume: 337.375
Hydrophobic surface: 319.502	Hydrophilic surface: 255.982

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.