MMsINC Database Search


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MMsINC code: MMs03191691

Type: Ionized
Formula: C₁₅H₂₃N₂OS+

SMILES:

S=C(N1CC[NH+](CC1)CC)c1ccccc1OCC

InChI:

InChI=1/C15H22N2OS/c1-3-16-9-11-17(12-10-16)15(19)13-7-5-6-8-14(13)18-4-2/h5-8H,3-4,9-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.579 kcal/mol

Physical Properties
Molecular Weight: 279.428 g/mol	logS: -3.62406	SlogP: 0.9812	Reactive groups: 0

Topological Properties
Globularity: 0.147612	Sterimol/B1: 2.12185	Sterimol/B2: 5.05866	Sterimol/B3: 5.78747
Sterimol/B4: 7.12746	Sterimol/L: 13.8681

Surface and Volume Properties
Accessible surface: 539.886	Positive charged surface: 383.322	Negative charged surface: 156.564	Volume: 292.5
Hydrophobic surface: 415.216	Hydrophilic surface: 124.67

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03191690
PUBCHEM-ZINC05041504