MMsINC Database Search


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MMsINC code: MMs02623143

Type: Neutral
Formula: C₂₁H₁₅ClF₅N₃O₂

SMILES:

Clc1cc(NC(=O)c2occc2)ccc1N1CCN(CC1)c1c(F)c(F)c(F)c(F)c1F

InChI:

InChI=1/C21H15ClF5N3O2/c22-12-10-11(28-21(31)14-2-1-9-32-14)3-4-13(12)29-5-7-30(8-6-29)20-18(26)16(24)15(23)17(25)19(20)27/h1-4,9-10H,5-8H2,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=223.316 kcal/mol

Physical Properties
Molecular Weight: 471.813 g/mol	logS: -7.11363	SlogP: 5.2074	Reactive groups: 0

Topological Properties
Globularity: 0.0258399	Sterimol/B1: 3.22461	Sterimol/B2: 3.27094	Sterimol/B3: 3.88986
Sterimol/B4: 6.3488	Sterimol/L: 21.8458

Surface and Volume Properties
Accessible surface: 669.51	Positive charged surface: 322.198	Negative charged surface: 347.312	Volume: 371.75
Hydrophobic surface: 595.595	Hydrophilic surface: 73.915

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: 0

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Ions/Tautomers related molecules: no related molecules available.