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MMsINC code: MMs00533107

Type: Tautomer
Formula: C₂₁H₂₁FN₂O₄

SMILES:

Fc1ccc(cc1)C1N(CCNCCO)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C21H21FN2O4/c22-16-8-6-14(7-9-16)18-17(19(26)15-4-2-1-3-5-15)20(27)21(28)24(18)12-10-23-11-13-25/h1-9,17-18,23,25H,10-13H2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1099 kcal/mol

Physical Properties
Molecular Weight: 384.407 g/mol	logS: -3.62032	SlogP: 1.4546	Reactive groups: 0

Topological Properties
Globularity: 0.13975	Sterimol/B1: 3.04034	Sterimol/B2: 5.26276	Sterimol/B3: 5.93565
Sterimol/B4: 6.19104	Sterimol/L: 17.4918

Surface and Volume Properties
Accessible surface: 617.562	Positive charged surface: 383.655	Negative charged surface: 233.907	Volume: 354.75
Hydrophobic surface: 451.985	Hydrophilic surface: 165.577

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00533106
CHEMBLOCK-ZINC02601149