MMsINC Database Search


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MMsINC code: MMs00859121

Type: Neutral
Formula: C₁₉H₃₁N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)C1CCN(CC1)Cc1ccccc1)CCC

InChI:

InChI=1/C19H31N3O2S/c1-2-16-25(23,24)22-14-12-21(13-15-22)19-8-10-20(11-9-19)17-18-6-4-3-5-7-18/h3-7,19H,2,8-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9222 kcal/mol

Physical Properties
Molecular Weight: 365.542 g/mol	logS: -2.26846	SlogP: 2.2748	Reactive groups: 0

Topological Properties
Globularity: 0.077442	Sterimol/B1: 2.09643	Sterimol/B2: 3.63848	Sterimol/B3: 5.23736
Sterimol/B4: 6.25741	Sterimol/L: 19.322

Surface and Volume Properties
Accessible surface: 645.293	Positive charged surface: 467.263	Negative charged surface: 178.029	Volume: 365.625
Hydrophobic surface: 556.881	Hydrophilic surface: 88.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs00859122
CHEMDIV-ZINC00900320