MMsINC Database Search


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MMsINC code: MMs00978843

Type: Neutral
Formula: C₁₈H₁₅Cl₂FN₂O

SMILES:

Clc1cccc(F)c1C1N2C(CCC2)C(=O)N1c1cc(Cl)ccc1

InChI:

InChI=1/C18H15Cl2FN2O/c19-11-4-1-5-12(10-11)23-17(16-13(20)6-2-7-14(16)21)22-9-3-8-15(22)18(23)24/h1-2,4-7,10,15,17H,3,8-9H2/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6221 kcal/mol

Physical Properties
Molecular Weight: 365.235 g/mol	logS: -5.49228	SlogP: 4.7378	Reactive groups: 0

Topological Properties
Globularity: 0.202324	Sterimol/B1: 2.42138	Sterimol/B2: 3.57803	Sterimol/B3: 5.22103
Sterimol/B4: 8.91234	Sterimol/L: 12.8322

Surface and Volume Properties
Accessible surface: 520.326	Positive charged surface: 249.953	Negative charged surface: 270.373	Volume: 308.375
Hydrophobic surface: 487.805	Hydrophilic surface: 32.521

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.