MMsINC Database Search


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MMsINC code: MMs03448365

Type: Neutral
Formula: C₁₇H₂₁N₂S+

SMILES:

s1cccc1-c1[n+](c2c([nH]1)cccc2)CCCCCC

InChI:

InChI=1/C17H20N2S/c1-2-3-4-7-12-19-15-10-6-5-9-14(15)18-17(19)16-11-8-13-20-16/h5-6,8-11,13H,2-4,7,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1227 kcal/mol

Physical Properties
Molecular Weight: 285.435 g/mol	logS: -6.05705	SlogP: 5.0306	Reactive groups: 0

Topological Properties
Globularity: 0.0768755	Sterimol/B1: 2.1776	Sterimol/B2: 4.60759	Sterimol/B3: 4.91054
Sterimol/B4: 7.87503	Sterimol/L: 15.1401

Surface and Volume Properties
Accessible surface: 550.158	Positive charged surface: 355.191	Negative charged surface: 194.967	Volume: 296
Hydrophobic surface: 478.722	Hydrophilic surface: 71.436

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.