MMsINC Database Search


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MMsINC code: MMs00822674

Type: Neutral
Formula: C₁₉H₂₃ClN+

SMILES:

Clc1cc(ccc1)C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C19H22ClN/c20-19-8-4-7-18(14-19)15-21-11-9-17(10-12-21)13-16-5-2-1-3-6-16/h1-8,14,17H,9-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2331 kcal/mol

Physical Properties
Molecular Weight: 300.853 g/mol	logS: -4.73776	SlogP: 3.64397	Reactive groups: 0

Topological Properties
Globularity: 0.105755	Sterimol/B1: 2.64741	Sterimol/B2: 3.38942	Sterimol/B3: 5.3225
Sterimol/B4: 6.63503	Sterimol/L: 15.6259

Surface and Volume Properties
Accessible surface: 570.929	Positive charged surface: 351.636	Negative charged surface: 219.293	Volume: 317
Hydrophobic surface: 553.246	Hydrophilic surface: 17.683

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00822675
CHEMBRIDGE-ZINC04990282