MMsINC Database Search


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MMsINC code: MMs02151952

Type: Neutral
Formula: C₂₀H₁₈ClFN₂O₃

SMILES:

Clc1cccc(F)c1-c1noc(C)c1C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C20H18ClFN2O3/c1-12-17(19(24-27-12)18-15(21)4-3-5-16(18)22)20(25)23-11-10-13-6-8-14(26-2)9-7-13/h3-9H,10-11H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7888 kcal/mol

Physical Properties
Molecular Weight: 388.826 g/mol	logS: -5.79495	SlogP: 4.42359	Reactive groups: 0

Topological Properties
Globularity: 0.0536119	Sterimol/B1: 2.25421	Sterimol/B2: 3.50493	Sterimol/B3: 4.61573
Sterimol/B4: 10.2764	Sterimol/L: 17.5271

Surface and Volume Properties
Accessible surface: 649.091	Positive charged surface: 357.794	Negative charged surface: 291.297	Volume: 347.875
Hydrophobic surface: 588.562	Hydrophilic surface: 60.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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.