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MMsINC code: MMs00488429

Type: Ionized
Formula: C₁₆H₁₉Cl₂N₂O₂+

SMILES:

Clc1cc(N2C(=O)C([NH+]3CCC(CC3)C)CC2=O)cc(Cl)c1

InChI:

InChI=1/C16H18Cl2N2O2/c1-10-2-4-19(5-3-10)14-9-15(21)20(16(14)22)13-7-11(17)6-12(18)8-13/h6-8,10,14H,2-5,9H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3066 kcal/mol

Physical Properties
Molecular Weight: 342.246 g/mol	logS: -4.5105	SlogP: 1.9401	Reactive groups: 0

Topological Properties
Globularity: 0.0874219	Sterimol/B1: 3.03251	Sterimol/B2: 4.77922	Sterimol/B3: 4.85181
Sterimol/B4: 5.43777	Sterimol/L: 16.3894

Surface and Volume Properties
Accessible surface: 558.019	Positive charged surface: 301.506	Negative charged surface: 256.514	Volume: 307.25
Hydrophobic surface: 462.305	Hydrophilic surface: 95.714

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00488428
CHEMBLOCK-ZINC00049473