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MMsINC code: MMs03019000

Type: Ionized
Formula: C₂₁H₂₇N₂OS+

SMILES:

S1c2c(cc(OCC)cc2)C([NH+]2CCN(CC2)C)Cc2c1cccc2

InChI:

InChI=1/C21H26N2OS/c1-3-24-17-8-9-21-18(15-17)19(23-12-10-22(2)11-13-23)14-16-6-4-5-7-20(16)25-21/h4-9,15,19H,3,10-14H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.884 kcal/mol

Physical Properties
Molecular Weight: 355.526 g/mol	logS: -4.68539	SlogP: 2.75947	Reactive groups: 0

Topological Properties
Globularity: 0.175234	Sterimol/B1: 2.24047	Sterimol/B2: 2.50219	Sterimol/B3: 5.63556
Sterimol/B4: 12.22	Sterimol/L: 13.5635

Surface and Volume Properties
Accessible surface: 634.257	Positive charged surface: 462.238	Negative charged surface: 172.018	Volume: 364.375
Hydrophobic surface: 565.146	Hydrophilic surface: 69.111

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

MMs03018999
PUBCHEM-ZINC03601545