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MMsINC code: MMs00707294

Type: Ionized
Formula: C₁₉H₂₉N₄OS+

SMILES:

S=C(NC1CCCC1)N1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H28N4OS/c1-15-6-8-17(9-7-15)20-18(24)14-22-10-12-23(13-11-22)19(25)21-16-4-2-3-5-16/h6-9,16H,2-5,10-14H2,1H3,(H,20,24)(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4254 kcal/mol

Physical Properties
Molecular Weight: 361.534 g/mol	logS: -4.40053	SlogP: 0.95112	Reactive groups: 0

Topological Properties
Globularity: 0.0355608	Sterimol/B1: 3.32144	Sterimol/B2: 3.39288	Sterimol/B3: 4.36349
Sterimol/B4: 5.08646	Sterimol/L: 20.9516

Surface and Volume Properties
Accessible surface: 666.323	Positive charged surface: 467.664	Negative charged surface: 198.659	Volume: 369.75
Hydrophobic surface: 543.185	Hydrophilic surface: 123.138

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00707293
CHEMBRIDGE-ZINC02326206