MMsINC Database Search


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MMsINC code: MMs00163907

Type: Neutral
Formula: C₂₂H₂₈N₃S+

SMILES:

S=C(NCC(C)=C)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H27N3S/c1-18(2)17-23-22(26)25-15-13-24(14-16-25)21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21H,1,13-17H2,2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3208 kcal/mol

Physical Properties
Molecular Weight: 366.553 g/mol	logS: -5.02324	SlogP: 2.5226	Reactive groups: 0

Topological Properties
Globularity: 0.0898897	Sterimol/B1: 2.74328	Sterimol/B2: 4.88068	Sterimol/B3: 5.57029
Sterimol/B4: 6.49998	Sterimol/L: 16.8909

Surface and Volume Properties
Accessible surface: 674.077	Positive charged surface: 424.192	Negative charged surface: 249.886	Volume: 390
Hydrophobic surface: 558.729	Hydrophilic surface: 115.348

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs00163908
ASINEX-ZINC00786382