MMsINC Database Search


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MMsINC code: MMs02726159

Type: Neutral
Formula: C₂₀H₂₄ClFN₂O₃

SMILES:

Clc1cc(cc(OC)c1OCC(=O)NC(C)(C)C)CNc1ccc(F)cc1

InChI:

InChI=1/C20H24ClFN2O3/c1-20(2,3)24-18(25)12-27-19-16(21)9-13(10-17(19)26-4)11-23-15-7-5-14(22)6-8-15/h5-10,23H,11-12H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.925 kcal/mol

Physical Properties
Molecular Weight: 394.874 g/mol	logS: -5.23347	SlogP: 4.6597	Reactive groups: 0

Topological Properties
Globularity: 0.0388634	Sterimol/B1: 3.08317	Sterimol/B2: 4.34905	Sterimol/B3: 4.63134
Sterimol/B4: 6.04254	Sterimol/L: 21.5623

Surface and Volume Properties
Accessible surface: 693.537	Positive charged surface: 426.915	Negative charged surface: 266.623	Volume: 372.375
Hydrophobic surface: 579.485	Hydrophilic surface: 114.052

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.