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ENAMINE-ZINC04964251

MMsINC code: MMs01570141

Type: Tautomer
Formula: C₂₂H₂₅FN₂O₃

SMILES:

Fc1ccc(NC(=O)C(N2CCC(CC2)C(OCC)=O)c2ccccc2)cc1

InChI:

InChI=1/C22H25FN2O3/c1-2-28-22(27)17-12-14-25(15-13-17)20(16-6-4-3-5-7-16)21(26)24-19-10-8-18(23)9-11-19/h3-11,17,20H,2,12-15H2,1H3,(H,24,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7322 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.451 g/mol	logS: -4.59198	SlogP: 3.8761	Reactive groups: 0

Topological Properties
Globularity: 0.0875492	Sterimol/B1: 3.83992	Sterimol/B2: 3.84031	Sterimol/B3: 4.0201
Sterimol/B4: 9.21056	Sterimol/L: 17.4539

Surface and Volume Properties
Accessible surface: 664.66	Positive charged surface: 428.502	Negative charged surface: 236.158	Volume: 372.875
Hydrophobic surface: 587.727	Hydrophilic surface: 76.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01570140
ENAMINE-ZINC04964251