MMsINC Database Search


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MMsINC code: MMs00306125

Type: Neutral
Formula: C₁₇H₂₃N₂S+

SMILES:

S(CC[NH+]1CCCCC1)c1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C17H22N2S/c1-14-13-17(18-16-8-4-3-7-15(14)16)20-12-11-19-9-5-2-6-10-19/h3-4,7-8,13H,2,5-6,9-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.7897 kcal/mol

Physical Properties
Molecular Weight: 287.451 g/mol	logS: -4.40765	SlogP: 2.70412	Reactive groups: 0

Topological Properties
Globularity: 0.0292426	Sterimol/B1: 2.6038	Sterimol/B2: 3.17204	Sterimol/B3: 3.44622
Sterimol/B4: 7.46614	Sterimol/L: 15.9644

Surface and Volume Properties
Accessible surface: 561.407	Positive charged surface: 388.299	Negative charged surface: 167.823	Volume: 301.25
Hydrophobic surface: 487.157	Hydrophilic surface: 74.25

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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Ions/Tautomers related molecules

MMs00306126
ASINEX-ZINC04126207