MMsINC Database Search


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MMsINC code: MMs01393857

Type: Neutral
Formula: C₁₆H₁₉ClN₃+

SMILES:

Clc1ccccc1N1CCN(CC1)c1[n+](cccc1)C

InChI:

InChI=1/C16H19ClN3/c1-18-9-5-4-8-16(18)20-12-10-19(11-13-20)15-7-3-2-6-14(15)17/h2-9H,10-13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.649 kcal/mol

Physical Properties
Molecular Weight: 288.802 g/mol	logS: -2.83991	SlogP: 2.8503	Reactive groups: 0

Topological Properties
Globularity: 0.0642132	Sterimol/B1: 2.14668	Sterimol/B2: 3.5313	Sterimol/B3: 3.62901
Sterimol/B4: 7.20165	Sterimol/L: 15.9795

Surface and Volume Properties
Accessible surface: 516.537	Positive charged surface: 345.383	Negative charged surface: 171.154	Volume: 284.25
Hydrophobic surface: 458.739	Hydrophilic surface: 57.798

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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: no related molecules available.