MMsINC Database Search


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MMsINC code: MMs01142634

Type: Neutral
Formula: C₂₂H₂₂FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)N1CC(OC(C1)C)C)-c1ccccc1

InChI:

InChI=1/C22H22FN3O2/c1-15-13-25(14-16(2)28-15)22(27)21-12-20(17-8-10-18(23)11-9-17)24-26(21)19-6-4-3-5-7-19/h3-12,15-16H,13-14H2,1-2H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.365 kcal/mol

Physical Properties
Molecular Weight: 379.435 g/mol	logS: -5.36791	SlogP: 3.9278	Reactive groups: 0

Topological Properties
Globularity: 0.0843118	Sterimol/B1: 3.27227	Sterimol/B2: 3.74895	Sterimol/B3: 4.41696
Sterimol/B4: 9.50055	Sterimol/L: 16.1629

Surface and Volume Properties
Accessible surface: 649.462	Positive charged surface: 387.073	Negative charged surface: 262.389	Volume: 361.75
Hydrophobic surface: 560.714	Hydrophilic surface: 88.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.