MMsINC Database Search


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MMsINC code: MMs00978844

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)=68.4148 kcal/mol

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

Topological Properties
Globularity: 0.304931	Sterimol/B1: 2.39231	Sterimol/B2: 3.58322	Sterimol/B3: 5.42407
Sterimol/B4: 9.62368	Sterimol/L: 12.6981

Surface and Volume Properties
Accessible surface: 537.545	Positive charged surface: 250.422	Negative charged surface: 287.123	Volume: 311.5
Hydrophobic surface: 511.544	Hydrophilic surface: 26.001

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.