MMsINC Database Search


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MMsINC code: MMs01670599

Type: Neutral
Formula: C₁₆H₂₆N₃S+

SMILES:

S=C(NC1CC[NH+](CC1)C(C)C)NCc1ccccc1

InChI:

InChI=1/C16H25N3S/c1-13(2)19-10-8-15(9-11-19)18-16(20)17-12-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H2,17,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4501 kcal/mol

Physical Properties
Molecular Weight: 292.471 g/mol	logS: -3.66917	SlogP: 1.3728	Reactive groups: 1

Topological Properties
Globularity: 0.0586778	Sterimol/B1: 2.6266	Sterimol/B2: 3.6453	Sterimol/B3: 4.61615
Sterimol/B4: 6.05269	Sterimol/L: 17.9681

Surface and Volume Properties
Accessible surface: 585.291	Positive charged surface: 397.833	Negative charged surface: 187.458	Volume: 313.625
Hydrophobic surface: 439.657	Hydrophilic surface: 145.634

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01670600
ENAMINE-ZINC06549401