MMsINC Database Search


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MMsINC code: MMs01106962

Type: Neutral
Formula: C₂₃H₁₇ClF₅N₃O

SMILES:

Clc1ccccc1C(=O)Nc1ccc(N2CCN(CC2)c2c(F)c(F)c(F)c(F)c2F)cc1

InChI:

InChI=1/C23H17ClF5N3O/c24-16-4-2-1-3-15(16)23(33)30-13-5-7-14(8-6-13)31-9-11-32(12-10-31)22-20(28)18(26)17(25)19(27)21(22)29/h1-8H,9-12H2,(H,30,33)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=246.132 kcal/mol

Physical Properties
Molecular Weight: 481.852 g/mol	logS: -7.36206	SlogP: 5.6144	Reactive groups: 0

Topological Properties
Globularity: 0.0243222	Sterimol/B1: 2.55996	Sterimol/B2: 3.0814	Sterimol/B3: 3.51803
Sterimol/B4: 6.1951	Sterimol/L: 22.7794

Surface and Volume Properties
Accessible surface: 684.264	Positive charged surface: 338.691	Negative charged surface: 345.573	Volume: 387.75
Hydrophobic surface: 633.867	Hydrophilic surface: 50.397

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.