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MMsINC code: MMs00388427

Type: Neutral
Formula: C₁₈H₂₇N₄S+

SMILES:

S=C(NCCC)N1CCC(CC1)c1[nH+]c2cc(C)c(cc2[nH]1)C

InChI:

InChI=1/C18H26N4S/c1-4-7-19-18(23)22-8-5-14(6-9-22)17-20-15-10-12(2)13(3)11-16(15)21-17/h10-11,14H,4-9H2,1-3H3,(H,19,23)(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6811 kcal/mol

Physical Properties
Molecular Weight: 331.508 g/mol	logS: -4.91218	SlogP: 3.06274	Reactive groups: 0

Topological Properties
Globularity: 0.0508276	Sterimol/B1: 2.70262	Sterimol/B2: 2.811	Sterimol/B3: 5.70197
Sterimol/B4: 6.59833	Sterimol/L: 19.529

Surface and Volume Properties
Accessible surface: 634.43	Positive charged surface: 452.272	Negative charged surface: 182.158	Volume: 343.125
Hydrophobic surface: 485.47	Hydrophilic surface: 148.96

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

MMs00388428
ASINEX-ZINC04861772