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MMsINC code: MMs02941296

Type: Ionized
Formula: C₂₁H₂₈N₃O₂S+

SMILES:

S=C(NC1CC[NH+](CC1)Cc1ccccc1)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H27N3O2S/c1-25-19-9-8-18(14-20(19)26-2)23-21(27)22-17-10-12-24(13-11-17)15-16-6-4-3-5-7-16/h3-9,14,17H,10-13,15H2,1-2H3,(H2,22,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2763 kcal/mol

Physical Properties
Molecular Weight: 386.54 g/mol	logS: -4.93937	SlogP: 2.5041	Reactive groups: 0

Topological Properties
Globularity: 0.0464324	Sterimol/B1: 2.9936	Sterimol/B2: 3.59941	Sterimol/B3: 4.95272
Sterimol/B4: 6.9414	Sterimol/L: 21.2166

Surface and Volume Properties
Accessible surface: 711.719	Positive charged surface: 515.899	Negative charged surface: 195.82	Volume: 391
Hydrophobic surface: 596.953	Hydrophilic surface: 114.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02941295
PUBCHEM-ZINC02856279