MMsINC Database Search


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MMsINC code: MMs03418073

Type: Neutral
Formula: C₁₈H₂₀FN₃O₄

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OC)c1N1CCNCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.42 kcal/mol

Physical Properties
Molecular Weight: 361.373 g/mol	logS: -2.78497	SlogP: 1.3775	Reactive groups: 1

Topological Properties
Globularity: 0.0770131	Sterimol/B1: 2.72805	Sterimol/B2: 2.93264	Sterimol/B3: 4.39215
Sterimol/B4: 7.49748	Sterimol/L: 15.472

Surface and Volume Properties
Accessible surface: 550.738	Positive charged surface: 395.327	Negative charged surface: 155.411	Volume: 318.375
Hydrophobic surface: 343.867	Hydrophilic surface: 206.871

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.