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MMsINC code: MMs01191278

Type: Neutral
Formula: C₁₉H₁₈FN₃O₃

SMILES:

Fc1cc(ccc1)C(=O)NC(C)c1nc2cc(ccc2n1CC)C(O)=O

InChI:

InChI=1/C19H18FN3O3/c1-3-23-16-8-7-13(19(25)26)10-15(16)22-17(23)11(2)21-18(24)12-5-4-6-14(20)9-12/h4-11H,3H2,1-2H3,(H,21,24)(H,25,26)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8882 kcal/mol

Physical Properties
Molecular Weight: 355.369 g/mol	logS: -4.36324	SlogP: 3.7464	Reactive groups: 0

Topological Properties
Globularity: 0.06181	Sterimol/B1: 2.44862	Sterimol/B2: 3.31375	Sterimol/B3: 4.31734
Sterimol/B4: 9.28197	Sterimol/L: 17.2234

Surface and Volume Properties
Accessible surface: 605.652	Positive charged surface: 332.014	Negative charged surface: 273.638	Volume: 325.25
Hydrophobic surface: 414.986	Hydrophilic surface: 190.666

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01191279
COMGENEX-ZINC06711161