MMsINC Database Search


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MMsINC code: MMs01160348

Type: Neutral
Formula: C₂₂H₂₂ClFN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCC)-c1cc(F)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6736 kcal/mol

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

Topological Properties
Globularity: 0.0340895	Sterimol/B1: 3.25225	Sterimol/B2: 3.85708	Sterimol/B3: 6.01381
Sterimol/B4: 6.4886	Sterimol/L: 18.394

Surface and Volume Properties
Accessible surface: 659.521	Positive charged surface: 361.952	Negative charged surface: 297.569	Volume: 368.375
Hydrophobic surface: 589.645	Hydrophilic surface: 69.876

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.