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MMsINC code: MMs00607533

Type: Neutral
Formula: C₁₇H₂₁N₄S+

SMILES:

S=C(Nc1cc(ccc1)C)N1CCN(CC1)c1[nH+]cccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.153 kcal/mol

Physical Properties
Molecular Weight: 313.449 g/mol	logS: -4.14902	SlogP: 2.32812	Reactive groups: 0

Topological Properties
Globularity: 0.0694292	Sterimol/B1: 2.70378	Sterimol/B2: 3.72622	Sterimol/B3: 4.99525
Sterimol/B4: 7.6419	Sterimol/L: 16.7727

Surface and Volume Properties
Accessible surface: 572.882	Positive charged surface: 379.645	Negative charged surface: 193.238	Volume: 315.375
Hydrophobic surface: 439.091	Hydrophilic surface: 133.791

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

MMs00607534
CHEMBRIDGE-ZINC00315731