MMsINC Database Search


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MMsINC code: MMs02022224

Type: Ionized
Formula: C₂₀H₂₅N₃OS+2

SMILES:

s1cccc1C([NH+]1CC[NH+](CC1)CC)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C20H23N3OS/c1-2-22-10-12-23(13-11-22)19(17-6-4-14-25-17)16-8-7-15-5-3-9-21-18(15)20(16)24/h3-9,14,19,24H,2,10-13H2,1H3/p+2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.88 kcal/mol

Physical Properties
Molecular Weight: 355.506 g/mol	logS: -3.38265	SlogP: 0.9901	Reactive groups: 0

Topological Properties
Globularity: 0.114351	Sterimol/B1: 2.31404	Sterimol/B2: 3.57816	Sterimol/B3: 4.60696
Sterimol/B4: 9.43399	Sterimol/L: 16.4081

Surface and Volume Properties
Accessible surface: 607.755	Positive charged surface: 424.524	Negative charged surface: 178.053	Volume: 357.625
Hydrophobic surface: 506.21	Hydrophilic surface: 101.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs02022223
IFLAB-ZINC04139954