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MMsINC code: MMs01193477

Type: Neutral
Formula: C₂₀H₂₀FN₃O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2551 kcal/mol

Physical Properties
Molecular Weight: 385.395 g/mol	logS: -3.91293	SlogP: 2.91167	Reactive groups: 0

Topological Properties
Globularity: 0.0416902	Sterimol/B1: 2.45842	Sterimol/B2: 2.55011	Sterimol/B3: 4.21591
Sterimol/B4: 9.27715	Sterimol/L: 19.9237

Surface and Volume Properties
Accessible surface: 661.513	Positive charged surface: 417.239	Negative charged surface: 244.274	Volume: 350.25
Hydrophobic surface: 487.015	Hydrophilic surface: 174.498

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01193478
COMGENEX-ZINC06722819