MMsINC Database Search


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MMsINC code: MMs00855490

Type: Neutral
Formula: C₁₉H₂₃N₂S+

SMILES:

s1cccc1-c1[nH+]c2c(n1CCC1CCCCC1)cccc2

InChI:

InChI=1/C19H22N2S/c1-2-7-15(8-3-1)12-13-21-17-10-5-4-9-16(17)20-19(21)18-11-6-14-22-18/h4-6,9-11,14-15H,1-3,7-8,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2778 kcal/mol

Physical Properties
Molecular Weight: 311.473 g/mol	logS: -6.98545	SlogP: 5.4207	Reactive groups: 0

Topological Properties
Globularity: 0.0897229	Sterimol/B1: 2.96651	Sterimol/B2: 3.3409	Sterimol/B3: 3.85822
Sterimol/B4: 10.3558	Sterimol/L: 14.7882

Surface and Volume Properties
Accessible surface: 569.453	Positive charged surface: 371.174	Negative charged surface: 198.28	Volume: 320.75
Hydrophobic surface: 525.731	Hydrophilic surface: 43.722

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

MMs00855491
CHEMDIV-ZINC00572382