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MMsINC code: MMs01528575

Type: Neutral
Formula: C₁₈H₂₀FN₃O₄

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)CC)cc1N1CCN(CC1)C(=O)C

InChI:

InChI=1/C18H20FN3O4/c1-3-20-10-13(18(25)26)17(24)12-8-14(19)16(9-15(12)20)22-6-4-21(5-7-22)11(2)23/h8-10H,3-7H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.977 kcal/mol

Physical Properties
Molecular Weight: 361.373 g/mol	logS: -2.81642	SlogP: 1.4853	Reactive groups: 1

Topological Properties
Globularity: 0.06885	Sterimol/B1: 2.39561	Sterimol/B2: 2.90932	Sterimol/B3: 4.42752
Sterimol/B4: 8.12135	Sterimol/L: 17.495

Surface and Volume Properties
Accessible surface: 580.036	Positive charged surface: 378.226	Negative charged surface: 201.81	Volume: 322.875
Hydrophobic surface: 371.093	Hydrophilic surface: 208.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01528576
ENAMINE-ZINC03887391