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MMsINC code: MMs02579938

Type: Neutral
Formula: C₂₁H₁₈Cl₂N₃+

SMILES:

Clc1cc(ccc1Cl)C(Nc1[nH+]cccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H17Cl2N3/c1-13-20(15-6-2-3-7-18(15)25-13)21(26-19-8-4-5-11-24-19)14-9-10-16(22)17(23)12-14/h2-12,21,25H,1H3,(H,24,26)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3258 kcal/mol

Physical Properties
Molecular Weight: 383.302 g/mol	logS: -5.81774	SlogP: 5.89422	Reactive groups: 0

Topological Properties
Globularity: 0.376293	Sterimol/B1: 2.19694	Sterimol/B2: 5.60572	Sterimol/B3: 6.41771
Sterimol/B4: 9.39778	Sterimol/L: 14.6902

Surface and Volume Properties
Accessible surface: 618.143	Positive charged surface: 313.82	Negative charged surface: 301.244	Volume: 357.75
Hydrophobic surface: 534.956	Hydrophilic surface: 83.187

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

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

MMs02579939
OTAVA-ZINC02667895