MMsINC Database Search


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MMsINC code: MMs00418341

Type: Ionized
Formula: C₁₁H₂₄N₃O+

SMILES:

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

InChI:

InChI=1/C11H23N3O/c1-10(12-6-9-13(2)3)11(15)14-7-4-5-8-14/h10,12H,4-9H2,1-3H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0042 kcal/mol

Physical Properties
Molecular Weight: 214.333 g/mol	logS: -0.17715	SlogP: -1.2686	Reactive groups: 0

Topological Properties
Globularity: 0.0817387	Sterimol/B1: 2.22487	Sterimol/B2: 2.81991	Sterimol/B3: 4.48208
Sterimol/B4: 5.48765	Sterimol/L: 15.5827

Surface and Volume Properties
Accessible surface: 488.3	Positive charged surface: 420.047	Negative charged surface: 68.2532	Volume: 241.125
Hydrophobic surface: 365.375	Hydrophilic surface: 122.925

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:

MMs00418340
ASINEX-ZINC04969328