MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02098947

Type: Neutral
Formula: C₁₈H₁₉N₂S+

SMILES:

S(Cc1ccc(cc1)CC)c1[nH+]ccn1-c1ccccc1

InChI:

InChI=1/C18H18N2S/c1-2-15-8-10-16(11-9-15)14-21-18-19-12-13-20(18)17-6-4-3-5-7-17/h3-13H,2,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9563 kcal/mol

Physical Properties
Molecular Weight: 295.43 g/mol	logS: -6.06276	SlogP: 4.41247	Reactive groups: 0

Topological Properties
Globularity: 0.0653211	Sterimol/B1: 2.41744	Sterimol/B2: 4.502	Sterimol/B3: 5.35892
Sterimol/B4: 5.60404	Sterimol/L: 15.3441

Surface and Volume Properties
Accessible surface: 556.224	Positive charged surface: 376.497	Negative charged surface: 179.726	Volume: 307.625
Hydrophobic surface: 420.345	Hydrophilic surface: 135.879

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Ions/Tautomers related molecules

MMs02098948
KEYORGANICS-ZINC01389979