MMsINC Database Search


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MMsINC code: MMs01142718

Type: Neutral
Formula: C₂₂H₂₄FN₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NCCCCCC)-c1ccccc1

InChI:

InChI=1/C22H24FN3O/c1-2-3-4-10-15-24-22(27)21-16-20(18-13-8-9-14-19(18)23)25-26(21)17-11-6-5-7-12-17/h5-9,11-14,16H,2-4,10,15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5636 kcal/mol

Physical Properties
Molecular Weight: 365.452 g/mol	logS: -6.60264	SlogP: 4.9885	Reactive groups: 0

Topological Properties
Globularity: 0.0188764	Sterimol/B1: 2.89045	Sterimol/B2: 2.96392	Sterimol/B3: 5.71186
Sterimol/B4: 9.15208	Sterimol/L: 19.4717

Surface and Volume Properties
Accessible surface: 681.514	Positive charged surface: 426.103	Negative charged surface: 255.412	Volume: 367.625
Hydrophobic surface: 610.314	Hydrophilic surface: 71.2

Pharmacophoric Properties
Hydrogen bond donors: 1	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.