MMsINC Database Search


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MMsINC code: MMs01162074

Type: Neutral
Formula: C₂₂H₂₃FN₂O

SMILES:

Fc1ccccc1-c1nc2c(cccc2)c(c1)C(=O)NCCCCCC

InChI:

InChI=1/C22H23FN2O/c1-2-3-4-9-14-24-22(26)18-15-21(17-11-5-7-12-19(17)23)25-20-13-8-6-10-16(18)20/h5-8,10-13,15H,2-4,9,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6203 kcal/mol

Physical Properties
Molecular Weight: 350.437 g/mol	logS: -6.88435	SlogP: 5.351	Reactive groups: 0

Topological Properties
Globularity: 0.0096074	Sterimol/B1: 2.4257	Sterimol/B2: 2.60876	Sterimol/B3: 6.25664
Sterimol/B4: 7.94052	Sterimol/L: 18.1606

Surface and Volume Properties
Accessible surface: 647.725	Positive charged surface: 407.205	Negative charged surface: 230.889	Volume: 354
Hydrophobic surface: 571.089	Hydrophilic surface: 76.636

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.