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MMsINC code: MMs01413433

Type: Ionized
Formula: C₁₉H₂₁Cl₂N₂O₂+

SMILES:

Clc1c(cccc1Cl)C[NH+](C(C(=O)Nc1cc(ccc1)C(=O)C)C)C

InChI:

InChI=1/C19H20Cl2N2O2/c1-12(23(3)11-15-7-5-9-17(20)18(15)21)19(25)22-16-8-4-6-14(10-16)13(2)24/h4-10,12H,11H2,1-3H3,(H,22,25)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1694 kcal/mol

Physical Properties
Molecular Weight: 380.295 g/mol	logS: -5.33643	SlogP: 3.5043	Reactive groups: 0

Topological Properties
Globularity: 0.0446718	Sterimol/B1: 2.21068	Sterimol/B2: 3.10713	Sterimol/B3: 4.3933
Sterimol/B4: 8.85935	Sterimol/L: 17.4776

Surface and Volume Properties
Accessible surface: 633.851	Positive charged surface: 335.982	Negative charged surface: 297.87	Volume: 355.25
Hydrophobic surface: 530.842	Hydrophilic surface: 103.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs01413432
ENAMINE-ZINC03390911