MMsINC Database Search


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MMsINC code: MMs01912754

Type: Neutral
Formula: C₁₇H₃₀N₄S+2

SMILES:

S=C1NC[NH+](CN1c1ccc(cc1)CC)CC[NH+](CC)CC

InChI:

InChI=1/C17H28N4S/c1-4-15-7-9-16(10-8-15)21-14-20(13-18-17(21)22)12-11-19(5-2)6-3/h7-10H,4-6,11-14H2,1-3H3,(H,18,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3603 kcal/mol

Physical Properties
Molecular Weight: 322.521 g/mol	logS: -3.72618	SlogP: -0.33193	Reactive groups: 0

Topological Properties
Globularity: 0.0691893	Sterimol/B1: 3.54352	Sterimol/B2: 3.81492	Sterimol/B3: 4.01378
Sterimol/B4: 6.95375	Sterimol/L: 18.3915

Surface and Volume Properties
Accessible surface: 624.153	Positive charged surface: 441.508	Negative charged surface: 182.645	Volume: 346
Hydrophobic surface: 431.004	Hydrophilic surface: 193.149

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

MMs01912756
IBS-ZINC05024709