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MMsINC code: MMs01912208

Type: Neutral
Formula: C₁₉H₂₁Cl₃N₃+

SMILES:

Clc1ccccc1C[NH+]1CCN(\N=C(\C)/c2cc(Cl)c(Cl)cc2)CC1

InChI:

InChI=1/C19H20Cl3N3/c1-14(15-6-7-18(21)19(22)12-15)23-25-10-8-24(9-11-25)13-16-4-2-3-5-17(16)20/h2-7,12H,8-11,13H2,1H3/p+1/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2679 kcal/mol

Physical Properties
Molecular Weight: 397.757 g/mol	logS: -5.5579	SlogP: 4.0379	Reactive groups: 0

Topological Properties
Globularity: 0.115742	Sterimol/B1: 2.40311	Sterimol/B2: 2.47492	Sterimol/B3: 5.86993
Sterimol/B4: 7.62916	Sterimol/L: 17.4296

Surface and Volume Properties
Accessible surface: 644.226	Positive charged surface: 337.315	Negative charged surface: 306.911	Volume: 366.625
Hydrophobic surface: 627.243	Hydrophilic surface: 16.983

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs01912209
IBS-ZINC05024311