MMsINC Database Search


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MMsINC code: MMs01167486

Type: Neutral
Formula: C₂₂H₂₂FN₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)N1CCC(CC1)C)-c1ccccc1

InChI:

InChI=1/C22H22FN3O/c1-16-11-13-25(14-12-16)22(27)21-15-20(18-9-5-6-10-19(18)23)24-26(21)17-7-3-2-4-8-17/h2-10,15-16H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8808 kcal/mol

Physical Properties
Molecular Weight: 363.436 g/mol	logS: -5.69138	SlogP: 4.5505	Reactive groups: 0

Topological Properties
Globularity: 0.0722886	Sterimol/B1: 2.29361	Sterimol/B2: 3.78994	Sterimol/B3: 5.04085
Sterimol/B4: 10.2668	Sterimol/L: 15.6854

Surface and Volume Properties
Accessible surface: 624.675	Positive charged surface: 381.483	Negative charged surface: 243.193	Volume: 351.875
Hydrophobic surface: 564.908	Hydrophilic surface: 59.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.