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MMsINC code: MMs00783480

Type: Neutral
Formula: C₁₈H₂₈N₃S+

SMILES:

S=C(NCc1ccccc1)N1CC[NH+](CC1)C1CCCCC1

InChI:

InChI=1/C18H27N3S/c22-18(19-15-16-7-3-1-4-8-16)21-13-11-20(12-14-21)17-9-5-2-6-10-17/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0474 kcal/mol

Physical Properties
Molecular Weight: 318.509 g/mol	logS: -4.2133	SlogP: 1.8607	Reactive groups: 0

Topological Properties
Globularity: 0.0706297	Sterimol/B1: 2.70194	Sterimol/B2: 3.41078	Sterimol/B3: 4.31954
Sterimol/B4: 7.73398	Sterimol/L: 17.2397

Surface and Volume Properties
Accessible surface: 598.586	Positive charged surface: 433.111	Negative charged surface: 165.475	Volume: 337.5
Hydrophobic surface: 508.427	Hydrophilic surface: 90.159

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules

MMs00783481
CHEMBRIDGE-ZINC04749956