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MMsINC code: MMs01512343

Type: Ionized
Formula: C₁₈H₁₉Cl₃N₃O₂+

SMILES:

Clc1cc(Cl)cc(Cl)c1NC(=O)C[NH+]1CCN(CC1)c1ccccc1O

InChI:

InChI=1/C18H18Cl3N3O2/c19-12-9-13(20)18(14(21)10-12)22-17(26)11-23-5-7-24(8-6-23)15-3-1-2-4-16(15)25/h1-4,9-10,25H,5-8,11H2,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.613 kcal/mol

Physical Properties
Molecular Weight: 415.728 g/mol	logS: -5.17198	SlogP: 2.696	Reactive groups: 0

Topological Properties
Globularity: 0.0513397	Sterimol/B1: 2.96793	Sterimol/B2: 3.43973	Sterimol/B3: 4.63625
Sterimol/B4: 6.0391	Sterimol/L: 20.6036

Surface and Volume Properties
Accessible surface: 643.27	Positive charged surface: 325.443	Negative charged surface: 317.827	Volume: 359.625
Hydrophobic surface: 561.515	Hydrophilic surface: 81.755

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01512342
ENAMINE-ZINC03567637