MMsINC Database Search


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MMsINC code: MMs02859191

Type: Ionized
Formula: C₁₆H₂₆N₃O+

SMILES:

O(CCC)c1ccc(cc1)/C(=N\CC[NH+]1CCCC1)/N

InChI:

InChI=1/C16H25N3O/c1-2-13-20-15-7-5-14(6-8-15)16(17)18-9-12-19-10-3-4-11-19/h5-8H,2-4,9-13H2,1H3,(H2,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.784 kcal/mol

Physical Properties
Molecular Weight: 276.404 g/mol	logS: -2.73701	SlogP: 0.8594	Reactive groups: 0

Topological Properties
Globularity: 0.0264388	Sterimol/B1: 2.29782	Sterimol/B2: 2.99392	Sterimol/B3: 3.83716
Sterimol/B4: 6.84938	Sterimol/L: 19.49

Surface and Volume Properties
Accessible surface: 596.961	Positive charged surface: 472.496	Negative charged surface: 124.465	Volume: 299.75
Hydrophobic surface: 485.279	Hydrophilic surface: 111.682

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02859190
PUBCHEM-ZINC02032161