MMsINC Database Search


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MMsINC code: MMs00934115

Type: Neutral
Formula: C₂₂H₂₂FN₃O

SMILES:

Fc1ccc(cc1)-c1nc(nc(c1)-c1ccc(OC)cc1)N1CCCCC1

InChI:

InChI=1/C22H22FN3O/c1-27-19-11-7-17(8-12-19)21-15-20(16-5-9-18(23)10-6-16)24-22(25-21)26-13-3-2-4-14-26/h5-12,15H,2-4,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7332 kcal/mol

Physical Properties
Molecular Weight: 363.436 g/mol	logS: -6.70676	SlogP: 4.9486	Reactive groups: 0

Topological Properties
Globularity: 0.0222142	Sterimol/B1: 3.03789	Sterimol/B2: 3.22178	Sterimol/B3: 5.0361
Sterimol/B4: 9.36669	Sterimol/L: 16.9358

Surface and Volume Properties
Accessible surface: 638.015	Positive charged surface: 404.833	Negative charged surface: 221.804	Volume: 354.125
Hydrophobic surface: 588.099	Hydrophilic surface: 49.916

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.