MMsINC Database Search


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MMsINC code: MMs00674709

Type: Neutral
Formula: C₁₉H₁₇ClF₂N₂O₂

SMILES:

Clc1ccccc1C(=O)N1CCC(CC1)C(=O)Nc1ccc(F)cc1F

InChI:

InChI=1/C19H17ClF2N2O2/c20-15-4-2-1-3-14(15)19(26)24-9-7-12(8-10-24)18(25)23-17-6-5-13(21)11-16(17)22/h1-6,11-12H,7-10H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8158 kcal/mol

Physical Properties
Molecular Weight: 378.806 g/mol	logS: -5.05456	SlogP: 4.1091	Reactive groups: 0

Topological Properties
Globularity: 0.106141	Sterimol/B1: 3.01418	Sterimol/B2: 3.14528	Sterimol/B3: 6.03443
Sterimol/B4: 6.44812	Sterimol/L: 16.7478

Surface and Volume Properties
Accessible surface: 596.366	Positive charged surface: 308.814	Negative charged surface: 287.553	Volume: 325.625
Hydrophobic surface: 537.533	Hydrophilic surface: 58.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.