MMsINC Database Search


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MMsINC code: MMs02856208

Type: Ionized
Formula: C₁₆H₂₇N₂O₃+

SMILES:

O(CCC)c1cc(ccc1N)C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C16H26N2O3/c1-4-10-20-15-12-13(7-8-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4982 kcal/mol

Physical Properties
Molecular Weight: 295.403 g/mol	logS: -2.59477	SlogP: 1.1391	Reactive groups: 0

Topological Properties
Globularity: 0.0348848	Sterimol/B1: 2.08519	Sterimol/B2: 2.95613	Sterimol/B3: 3.7251
Sterimol/B4: 7.53941	Sterimol/L: 19.1092

Surface and Volume Properties
Accessible surface: 594.201	Positive charged surface: 453.748	Negative charged surface: 140.453	Volume: 317.25
Hydrophobic surface: 413.681	Hydrophilic surface: 180.52

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

search links for this molecule:

Parent related molecule:

MMs02856207
PUBCHEM-ZINC02020860