MMsINC Database Search


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MMsINC code: MMs03032462

Type: Neutral
Formula: C₁₈H₂₀FN₃O₄

SMILES:

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

InChI:

InChI=1/C18H20FN3O4/c1-26-17-14-11(6-13(19)15(17)21-5-4-9(20)7-21)16(23)12(18(24)25)8-22(14)10-2-3-10/h6,8-10H,2-5,7,20H2,1H3,(H,24,25)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.972 kcal/mol

Physical Properties
Molecular Weight: 361.373 g/mol	logS: -2.91116	SlogP: 1.5053	Reactive groups: 1

Topological Properties
Globularity: 0.0661058	Sterimol/B1: 2.54272	Sterimol/B2: 2.67923	Sterimol/B3: 4.24285
Sterimol/B4: 8.03804	Sterimol/L: 15.5955

Surface and Volume Properties
Accessible surface: 554.399	Positive charged surface: 387.578	Negative charged surface: 166.822	Volume: 321.125
Hydrophobic surface: 314.692	Hydrophilic surface: 239.707

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.