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MMsINC code: MMs01186314

Type: Neutral
Formula: C₁₉H₁₈FN₃O₃

SMILES:

Fc1ccccc1C(=O)NC(C)c1nc2cc(ccc2n1CC)C(O)=O

InChI:

InChI=1/C19H18FN3O3/c1-3-23-16-9-8-12(19(25)26)10-15(16)22-17(23)11(2)21-18(24)13-6-4-5-7-14(13)20/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)=46.7898 kcal/mol

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

Topological Properties
Globularity: 0.0618377	Sterimol/B1: 2.44911	Sterimol/B2: 3.31573	Sterimol/B3: 4.31816
Sterimol/B4: 9.26684	Sterimol/L: 17.2455

Surface and Volume Properties
Accessible surface: 599.976	Positive charged surface: 337.046	Negative charged surface: 262.93	Volume: 325.125
Hydrophobic surface: 412.246	Hydrophilic surface: 187.73

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

MMs01186315
COMGENEX-ZINC06690783