MMsINC Database Search


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MMsINC code: MMs03238283

Type: Ionized
Formula: C₂₀H₂₉N₂S+

SMILES:

S(CC[NH+](CC)CC)c1c2CCCCCc2nc2c1cccc2

InChI:

InChI=1/C20H28N2S/c1-3-22(4-2)14-15-23-20-16-10-6-5-7-12-18(16)21-19-13-9-8-11-17(19)20/h8-9,11,13H,3-7,10,12,14-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4552 kcal/mol

Physical Properties
Molecular Weight: 329.532 g/mol	logS: -5.12677	SlogP: 3.52044	Reactive groups: 0

Topological Properties
Globularity: 0.114542	Sterimol/B1: 2.55521	Sterimol/B2: 3.8269	Sterimol/B3: 4.27102
Sterimol/B4: 10.1	Sterimol/L: 13.7485

Surface and Volume Properties
Accessible surface: 618.598	Positive charged surface: 446.656	Negative charged surface: 169.059	Volume: 352.75
Hydrophobic surface: 522.558	Hydrophilic surface: 96.04

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs03238282
PUBCHEM-ZINC05316284