MMsINC Database Search


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MMsINC code: MMs00941722

Type: Neutral
Formula: C₁₈H₂₀N₃S+

SMILES:

S(C)c1ccc(cc1)CNc1[nH+]cc(n1C)-c1ccccc1

InChI:

InChI=1/C18H19N3S/c1-21-17(15-6-4-3-5-7-15)13-20-18(21)19-12-14-8-10-16(22-2)11-9-14/h3-11,13H,12H2,1-2H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7126 kcal/mol

Physical Properties
Molecular Weight: 310.445 g/mol	logS: -5.4414	SlogP: 4.4658	Reactive groups: 0

Topological Properties
Globularity: 0.0470484	Sterimol/B1: 2.41827	Sterimol/B2: 2.52972	Sterimol/B3: 4.66522
Sterimol/B4: 5.46584	Sterimol/L: 20.0989

Surface and Volume Properties
Accessible surface: 598.133	Positive charged surface: 390.939	Negative charged surface: 207.194	Volume: 317.375
Hydrophobic surface: 476.059	Hydrophilic surface: 122.074

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

MMs00941723
CHEMDIV-ZINC04678436