MMsINC Database Search


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MMsINC code: MMs03548687

Type: Ionized
Formula: C₁₆H₂₆N₃O+

SMILES:

O=C(NC(CC)C)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C16H25N3O/c1-3-14(2)17-16(20)19-11-9-18(10-12-19)13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,17,20)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4846 kcal/mol

Physical Properties
Molecular Weight: 276.404 g/mol	logS: -2.14477	SlogP: 1.1616	Reactive groups: 0

Topological Properties
Globularity: 0.0712776	Sterimol/B1: 2.21089	Sterimol/B2: 2.80401	Sterimol/B3: 4.63784
Sterimol/B4: 5.61723	Sterimol/L: 17.2059

Surface and Volume Properties
Accessible surface: 564.096	Positive charged surface: 418.943	Negative charged surface: 145.153	Volume: 300.625
Hydrophobic surface: 472.22	Hydrophilic surface: 91.876

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

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:

MMs03548686
PUBCHEM-ZINC06120901