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COMGENEX-ZINC06722819

MMsINC code: MMs01193478

Type: Ionized
Formula: C₂₀H₁₉FN₃O₄-

SMILES:

Fc1ccccc1CC(=O)NCc1nc2cc(ccc2n1CCOC)C(=O)[O-]

InChI:

InChI=1/C20H20FN3O4/c1-28-9-8-24-17-7-6-14(20(26)27)10-16(17)23-18(24)12-22-19(25)11-13-4-2-3-5-15(13)21/h2-7,10H,8-9,11-12H2,1H3,(H,22,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1931 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.387 g/mol	logS: -4.17338	SlogP: 1.57697	Reactive groups: 0

Topological Properties
Globularity: 0.107398	Sterimol/B1: 2.39788	Sterimol/B2: 2.52586	Sterimol/B3: 5.61992
Sterimol/B4: 10.1625	Sterimol/L: 17.5331

Surface and Volume Properties
Accessible surface: 634.747	Positive charged surface: 364.652	Negative charged surface: 270.095	Volume: 353.625
Hydrophobic surface: 469.023	Hydrophilic surface: 165.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01193477
COMGENEX-ZINC06722819