MMsINC Database Search


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MMsINC code: MMs02859196

Type: Ionized
Formula: C₁₆H₂₈N₃O+

SMILES:

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

InChI:

InChI=1/C16H27N3O/c1-4-13-20-15-9-7-14(8-10-15)16(17)18-11-12-19(5-2)6-3/h7-10H,4-6,11-13H2,1-3H3,(H2,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0736 kcal/mol

Physical Properties
Molecular Weight: 278.42 g/mol	logS: -2.83905	SlogP: 1.1054	Reactive groups: 0

Topological Properties
Globularity: 0.0419773	Sterimol/B1: 2.75325	Sterimol/B2: 3.38675	Sterimol/B3: 4.00092
Sterimol/B4: 5.91353	Sterimol/L: 19.4374

Surface and Volume Properties
Accessible surface: 609.822	Positive charged surface: 458.474	Negative charged surface: 151.347	Volume: 311.625
Hydrophobic surface: 472.622	Hydrophilic surface: 137.2

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:

MMs02859195
PUBCHEM-ZINC02032166