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MMsINC code: MMs01185356

Type: Ionized
Formula: C₁₉H₁₇FN₃O₃-

SMILES:

Fc1ccccc1CC(=O)NCc1nc2cc(ccc2n1CC)C(=O)[O-]

InChI:

InChI=1/C19H18FN3O3/c1-2-23-16-8-7-13(19(25)26)9-15(16)22-17(23)11-21-18(24)10-12-5-3-4-6-14(12)20/h3-9H,2,10-11H2,1H3,(H,21,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9142 kcal/mol

Physical Properties
Molecular Weight: 354.361 g/mol	logS: -4.35795	SlogP: 1.95047	Reactive groups: 0

Topological Properties
Globularity: 0.0792675	Sterimol/B1: 2.21061	Sterimol/B2: 2.52789	Sterimol/B3: 5.34918
Sterimol/B4: 7.99385	Sterimol/L: 17.4803

Surface and Volume Properties
Accessible surface: 593.718	Positive charged surface: 311.681	Negative charged surface: 282.038	Volume: 326
Hydrophobic surface: 417.916	Hydrophilic surface: 175.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01185355
COMGENEX-ZINC06690103