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MMsINC code: MMs03448870

Type: Neutral
Formula: C₁₈H₂₀FN₃O₃

SMILES:

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

InChI:

InChI=1/C18H20FN3O3/c1-9-4-5-21(7-9)16-13(19)6-11-15(14(16)20)22(10-2-3-10)8-12(17(11)23)18(24)25/h6,8-10H,2-5,7,20H2,1H3,(H,24,25)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.354 kcal/mol

Physical Properties
Molecular Weight: 345.374 g/mol	logS: -3.29384	SlogP: 2.3877	Reactive groups: 1

Topological Properties
Globularity: 0.0631247	Sterimol/B1: 2.52118	Sterimol/B2: 4.86306	Sterimol/B3: 4.882
Sterimol/B4: 5.54934	Sterimol/L: 16.0481

Surface and Volume Properties
Accessible surface: 554.93	Positive charged surface: 377.272	Negative charged surface: 177.659	Volume: 312.75
Hydrophobic surface: 327.339	Hydrophilic surface: 227.591

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

MMs03448871
PUBCHEM-ZINC05930059