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MMsINC code: MMs02332228

Type: Neutral
Formula: C₁₇H₂₁N₄S+

SMILES:

S=C(N(C)c1[nH+]ccc(N2CCCC2)c1)Nc1ccccc1

InChI:

InChI=1/C17H20N4S/c1-20(17(22)19-14-7-3-2-4-8-14)16-13-15(9-10-18-16)21-11-5-6-12-21/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4885 kcal/mol

Physical Properties
Molecular Weight: 313.449 g/mol	logS: -4.10816	SlogP: 2.9341	Reactive groups: 0

Topological Properties
Globularity: 0.0282963	Sterimol/B1: 2.53732	Sterimol/B2: 2.75812	Sterimol/B3: 3.72061
Sterimol/B4: 6.59943	Sterimol/L: 18.7261

Surface and Volume Properties
Accessible surface: 578.43	Positive charged surface: 404.432	Negative charged surface: 173.998	Volume: 316
Hydrophobic surface: 468.656	Hydrophilic surface: 109.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs02332229
NCID-ZINC01703080