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MMsINC code: MMs03812241

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂O₂

SMILES:

Clc1ccc(cc1)-c1nn(c(CCC)c1C(O)=O)-c1ccc(Cl)cc1

InChI:

InChI=1/C19H16Cl2N2O2/c1-2-3-16-17(19(24)25)18(12-4-6-13(20)7-5-12)22-23(16)15-10-8-14(21)9-11-15/h4-11H,2-3H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.638 kcal/mol

Physical Properties
Molecular Weight: 375.255 g/mol	logS: -6.40233	SlogP: 5.49677	Reactive groups: 0

Topological Properties
Globularity: 0.0695367	Sterimol/B1: 2.32463	Sterimol/B2: 2.84876	Sterimol/B3: 3.98458
Sterimol/B4: 8.70964	Sterimol/L: 17.3493

Surface and Volume Properties
Accessible surface: 605.943	Positive charged surface: 269.676	Negative charged surface: 336.266	Volume: 331.125
Hydrophobic surface: 490.358	Hydrophilic surface: 115.585

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules

MMs03812242
PUBCHEM-ZINC06593759