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MMsINC code: MMs00388463

Type: Neutral
Formula: C₁₆H₂₃N₄S+

SMILES:

S=C(NCC)N1CC(CCC1)c1[nH+]c2cc(ccc2[nH]1)C

InChI:

InChI=1/C16H22N4S/c1-3-17-16(21)20-8-4-5-12(10-20)15-18-13-7-6-11(2)9-14(13)19-15/h6-7,9,12H,3-5,8,10H2,1-2H3,(H,17,21)(H,18,19)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9123 kcal/mol

Physical Properties
Molecular Weight: 303.454 g/mol	logS: -4.23649	SlogP: 2.36422	Reactive groups: 0

Topological Properties
Globularity: 0.0798611	Sterimol/B1: 2.35019	Sterimol/B2: 3.6689	Sterimol/B3: 3.912
Sterimol/B4: 9.39102	Sterimol/L: 16.1475

Surface and Volume Properties
Accessible surface: 587.183	Positive charged surface: 412.571	Negative charged surface: 174.613	Volume: 307.5
Hydrophobic surface: 433.416	Hydrophilic surface: 153.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs00388464
ASINEX-ZINC04861801