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MMsINC code: MMs02359196

Type: Neutral
Formula: C₁₃H₂₀N₃S+

SMILES:

S=C(Nc1ccccc1)NCC[NH+]1CCCC1

InChI:

InChI=1/C13H19N3S/c17-13(15-12-6-2-1-3-7-12)14-8-11-16-9-4-5-10-16/h1-3,6-7H,4-5,8-11H2,(H2,14,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8099 kcal/mol

Physical Properties
Molecular Weight: 250.39 g/mol	logS: -3.07071	SlogP: 0.6517	Reactive groups: 0

Topological Properties
Globularity: 0.030773	Sterimol/B1: 3.19853	Sterimol/B2: 3.36286	Sterimol/B3: 3.69999
Sterimol/B4: 4.48602	Sterimol/L: 17.5066

Surface and Volume Properties
Accessible surface: 515.17	Positive charged surface: 355.024	Negative charged surface: 160.147	Volume: 258.75
Hydrophobic surface: 398.608	Hydrophilic surface: 116.562

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02359197
NCID-ZINC01740162