MMsINC Database Search


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MMsINC code: MMs02307529

Type: Neutral
Formula: C₂₀H₂₅ClN+

SMILES:

ClCC[NH+](CCCCC)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C20H24ClN/c1-2-3-8-14-22(15-13-21)20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20H,2-3,8,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9828 kcal/mol

Physical Properties
Molecular Weight: 314.88 g/mol	logS: -6.10542	SlogP: 4.1658	Reactive groups: 1

Topological Properties
Globularity: 0.105963	Sterimol/B1: 2.83379	Sterimol/B2: 5.8681	Sterimol/B3: 6.00807
Sterimol/B4: 6.54077	Sterimol/L: 15.7558

Surface and Volume Properties
Accessible surface: 589.726	Positive charged surface: 353.064	Negative charged surface: 231.107	Volume: 335.375
Hydrophobic surface: 490.888	Hydrophilic surface: 98.838

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

MMs02307530
NCID-ZINC01671512