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MMsINC code: MMs00875798

Type: Ionized
Formula: C₁₆H₂₇N₂O₃+

SMILES:

O(CC(O)CN1CC[NH+](CC1)CC)c1cc(OC)ccc1

InChI:

InChI=1/C16H26N2O3/c1-3-17-7-9-18(10-8-17)12-14(19)13-21-16-6-4-5-15(11-16)20-2/h4-6,11,14,19H,3,7-10,12-13H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3149 kcal/mol

Physical Properties
Molecular Weight: 295.403 g/mol	logS: -1.53054	SlogP: -0.3447	Reactive groups: 0

Topological Properties
Globularity: 0.0244941	Sterimol/B1: 2.48764	Sterimol/B2: 2.62494	Sterimol/B3: 4.19726
Sterimol/B4: 5.48345	Sterimol/L: 19.9708

Surface and Volume Properties
Accessible surface: 593.062	Positive charged surface: 476.261	Negative charged surface: 116.801	Volume: 310.5
Hydrophobic surface: 498.85	Hydrophilic surface: 94.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00875797
CHEMDIV-ZINC02451777