MMsINC Database Search


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MMsINC code: MMs01137773

Type: Neutral
Formula: C₂₂H₂₂ClFN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCC)-c1ccccc1F

InChI:

InChI=1/C22H22ClFN2O/c1-3-4-13-25-22(27)18-14-21(16-9-11-17(23)12-10-16)26(15(18)2)20-8-6-5-7-19(20)24/h5-12,14H,3-4,13H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5323 kcal/mol

Physical Properties
Molecular Weight: 384.882 g/mol	logS: -6.47414	SlogP: 5.77512	Reactive groups: 0

Topological Properties
Globularity: 0.0370233	Sterimol/B1: 3.53123	Sterimol/B2: 3.9609	Sterimol/B3: 5.99721
Sterimol/B4: 6.51784	Sterimol/L: 18.3976

Surface and Volume Properties
Accessible surface: 667.19	Positive charged surface: 370.927	Negative charged surface: 296.263	Volume: 370.625
Hydrophobic surface: 600.411	Hydrophilic surface: 66.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.