MMsINC Database Search


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MMsINC code: MMs00728394

Type: Neutral
Formula: C₁₇H₂₂N₃S+

SMILES:

s1cccc1CNc1[nH+]c2c(n1CCCCC)cccc2

InChI:

InChI=1/C17H21N3S/c1-2-3-6-11-20-16-10-5-4-9-15(16)19-17(20)18-13-14-8-7-12-21-14/h4-5,7-10,12H,2-3,6,11,13H2,1H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.0864 kcal/mol

Physical Properties
Molecular Weight: 300.45 g/mol	logS: -5.20639	SlogP: 4.852	Reactive groups: 0

Topological Properties
Globularity: 0.0826466	Sterimol/B1: 2.17128	Sterimol/B2: 3.21134	Sterimol/B3: 4.03427
Sterimol/B4: 11.4387	Sterimol/L: 15.2122

Surface and Volume Properties
Accessible surface: 588.54	Positive charged surface: 377.436	Negative charged surface: 211.104	Volume: 309.125
Hydrophobic surface: 515.504	Hydrophilic surface: 73.036

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00728395
CHEMBRIDGE-ZINC02861162