MMsINC Database Search


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MMsINC code: MMs03049731

Type: Ionized
Formula: C₂₀H₃₀N₂OS+2

SMILES:

s1c(ccc1C)C1[NH2+]CCc2c1ccc(OCC[NH+](CC)CC)c2

InChI:

InChI=1/C20H28N2OS/c1-4-22(5-2)12-13-23-17-7-8-18-16(14-17)10-11-21-20(18)19-9-6-15(3)24-19/h6-9,14,20-21H,4-5,10-13H2,1-3H3/p+2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5419 kcal/mol

Physical Properties
Molecular Weight: 346.539 g/mol	logS: -3.75112	SlogP: 1.66439	Reactive groups: 0

Topological Properties
Globularity: 0.0644013	Sterimol/B1: 2.87502	Sterimol/B2: 3.32069	Sterimol/B3: 5.00287
Sterimol/B4: 7.40757	Sterimol/L: 17.3084

Surface and Volume Properties
Accessible surface: 655.7	Positive charged surface: 483.731	Negative charged surface: 171.969	Volume: 366.75
Hydrophobic surface: 559.155	Hydrophilic surface: 96.545

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03049730
PUBCHEM-ZINC03702954