MMsINC Database Search


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MMsINC code: MMs01721319

Type: Ionized
Formula: C₁₉H₂₇N₂OS+

SMILES:

s1cccc1C([NH+](C)C)CNC(=O)C(CCC)c1ccccc1

InChI:

InChI=1/C19H26N2OS/c1-4-9-16(15-10-6-5-7-11-15)19(22)20-14-17(21(2)3)18-12-8-13-23-18/h5-8,10-13,16-17H,4,9,14H2,1-3H3,(H,20,22)/p+1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3894 kcal/mol

Physical Properties
Molecular Weight: 331.504 g/mol	logS: -4.27276	SlogP: 2.7293	Reactive groups: 0

Topological Properties
Globularity: 0.117484	Sterimol/B1: 2.29838	Sterimol/B2: 3.32915	Sterimol/B3: 4.74493
Sterimol/B4: 8.81689	Sterimol/L: 15.587

Surface and Volume Properties
Accessible surface: 618.187	Positive charged surface: 431.558	Negative charged surface: 186.629	Volume: 349.625
Hydrophobic surface: 543.397	Hydrophilic surface: 74.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

Parent related molecule:

MMs01721318
ENAMINE-ZINC07058321