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MMsINC code: MMs02307745

Type: Ionized
Formula: C₁₆H₂₆N₃O₂+

SMILES:

O1CC[NH+](CC1)CC(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C16H25N3O2/c1-3-19(4-2)15-7-5-14(6-8-15)17-16(20)13-18-9-11-21-12-10-18/h5-8H,3-4,9-13H2,1-2H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8511 kcal/mol

Physical Properties
Molecular Weight: 292.403 g/mol	logS: -2.33378	SlogP: 0.3864	Reactive groups: 0

Topological Properties
Globularity: 0.0352849	Sterimol/B1: 2.39493	Sterimol/B2: 2.77944	Sterimol/B3: 3.70474
Sterimol/B4: 6.70653	Sterimol/L: 17.733

Surface and Volume Properties
Accessible surface: 577.019	Positive charged surface: 447.553	Negative charged surface: 129.465	Volume: 308.5
Hydrophobic surface: 451.289	Hydrophilic surface: 125.73

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:

MMs02307744
NCID-ZINC01671708