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MMsINC code: MMs00418455

Type: Ionized
Formula: C₁₂H₂₇N₃O+2

SMILES:

O=C(N1CCCC1)C([NH2+]CCC[NH+](C)C)C

InChI:

InChI=1/C12H25N3O/c1-11(13-7-6-8-14(2)3)12(16)15-9-4-5-10-15/h11,13H,4-10H2,1-3H3/p+2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.048 kcal/mol

Physical Properties
Molecular Weight: 229.368 g/mol	logS: -0.35453	SlogP: -1.9047	Reactive groups: 0

Topological Properties
Globularity: 0.0640517	Sterimol/B1: 2.0954	Sterimol/B2: 3.14618	Sterimol/B3: 3.58356
Sterimol/B4: 5.77363	Sterimol/L: 16.5757

Surface and Volume Properties
Accessible surface: 516.732	Positive charged surface: 453.804	Negative charged surface: 62.9282	Volume: 260
Hydrophobic surface: 390.387	Hydrophilic surface: 126.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

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Parent related molecule:

MMs00418454
ASINEX-ZINC04969425