MMsINC Database Search


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MMsINC code: MMs03154304

Type: Neutral
Formula: C₂₂H₂₆FN₃O₃

SMILES:

Fc1ccc(cc1)-c1n(CCOC)c(nc1)NCc1cc(OC)c(OCC)cc1

InChI:

InChI=1/C22H26FN3O3/c1-4-29-20-10-5-16(13-21(20)28-3)14-24-22-25-15-19(26(22)11-12-27-2)17-6-8-18(23)9-7-17/h5-10,13,15H,4,11-12,14H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7975 kcal/mol

Physical Properties
Molecular Weight: 399.466 g/mol	logS: -5.30998	SlogP: 4.8878	Reactive groups: 0

Topological Properties
Globularity: 0.0863826	Sterimol/B1: 2.37109	Sterimol/B2: 4.69035	Sterimol/B3: 6.23977
Sterimol/B4: 6.83187	Sterimol/L: 20.5254

Surface and Volume Properties
Accessible surface: 721.431	Positive charged surface: 528.275	Negative charged surface: 193.156	Volume: 385.375
Hydrophobic surface: 638.919	Hydrophilic surface: 82.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.