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MMsINC code: MMs00388336

Type: Neutral
Formula: C₁₉H₂₂ClN₃+2

SMILES:

Clc1cc2[nH+]c([nH]c2cc1)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H20ClN3/c20-16-6-7-17-18(12-16)22-19(21-17)15-8-10-23(11-9-15)13-14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H,21,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6741 kcal/mol

Physical Properties
Molecular Weight: 327.859 g/mol	logS: -4.44967	SlogP: 2.8643	Reactive groups: 0

Topological Properties
Globularity: 0.074359	Sterimol/B1: 2.60106	Sterimol/B2: 3.20015	Sterimol/B3: 4.71186
Sterimol/B4: 5.72407	Sterimol/L: 18.9793

Surface and Volume Properties
Accessible surface: 592.783	Positive charged surface: 376.666	Negative charged surface: 216.117	Volume: 324.875
Hydrophobic surface: 515.012	Hydrophilic surface: 77.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00388338
ASINEX-ZINC04861728