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MMsINC code: MMs01033647

Type: Ionized
Formula: C₁₉H₂₇N₄O₃S+

SMILES:

s1c2cc(ccc2nc1N1CCOCC1)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C19H26N4O3S/c24-18(20-4-1-5-22-6-10-25-11-7-22)15-2-3-16-17(14-15)27-19(21-16)23-8-12-26-13-9-23/h2-3,14H,1,4-13H2,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6286 kcal/mol

Physical Properties
Molecular Weight: 391.516 g/mol	logS: -3.4035	SlogP: 0.1679	Reactive groups: 0

Topological Properties
Globularity: 0.0194285	Sterimol/B1: 2.42548	Sterimol/B2: 3.43922	Sterimol/B3: 3.47909
Sterimol/B4: 7.42617	Sterimol/L: 21.884

Surface and Volume Properties
Accessible surface: 683.102	Positive charged surface: 539.174	Negative charged surface: 143.927	Volume: 373.75
Hydrophobic surface: 550.36	Hydrophilic surface: 132.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01033646
CHEMDIV-ZINC06806323