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MMsINC code: MMs01192126

Type: Ionized
Formula: C₂₀H₁₉FN₃O₃-

SMILES:

Fc1cc(ccc1)C(=O)NCCc1nc2cc(ccc2n1C(C)C)C(=O)[O-]

InChI:

InChI=1/C20H20FN3O3/c1-12(2)24-17-7-6-14(20(26)27)11-16(17)23-18(24)8-9-22-19(25)13-4-3-5-15(21)10-13/h3-7,10-12H,8-9H2,1-2H3,(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)=46.8641 kcal/mol

Physical Properties
Molecular Weight: 368.388 g/mol	logS: -4.68516	SlogP: 2.18777	Reactive groups: 0

Topological Properties
Globularity: 0.0397177	Sterimol/B1: 2.39117	Sterimol/B2: 2.43885	Sterimol/B3: 4.80812
Sterimol/B4: 7.3331	Sterimol/L: 19.6969

Surface and Volume Properties
Accessible surface: 615.639	Positive charged surface: 335.696	Negative charged surface: 279.943	Volume: 341.875
Hydrophobic surface: 432.482	Hydrophilic surface: 183.157

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:

MMs01192125
COMGENEX-ZINC06712855