MMsINC Database Search


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MMsINC code: MMs00418391

Type: Ionized
Formula: C₁₃H₂₈N₃O+

SMILES:

O=C(N1CCCC1)C(NCC[NH+](CC)CC)C

InChI:

InChI=1/C13H27N3O/c1-4-15(5-2)11-8-14-12(3)13(17)16-9-6-7-10-16/h12,14H,4-11H2,1-3H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2762 kcal/mol

Physical Properties
Molecular Weight: 242.387 g/mol	logS: -0.83157	SlogP: -0.4884	Reactive groups: 0

Topological Properties
Globularity: 0.152425	Sterimol/B1: 2.09224	Sterimol/B2: 4.11897	Sterimol/B3: 5.15298
Sterimol/B4: 6.39536	Sterimol/L: 13.9647

Surface and Volume Properties
Accessible surface: 539.526	Positive charged surface: 431.405	Negative charged surface: 108.121	Volume: 274.625
Hydrophobic surface: 423.225	Hydrophilic surface: 116.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00418390
ASINEX-ZINC04969372