MMsINC Database Search


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MMsINC code: MMs00343241

Type: Ionized
Formula: C₁₃H₂₆N₃O₂+

SMILES:

O=C(NCC1[NH+](CCC1)CC)C(=O)NC(CC)C

InChI:

InChI=1/C13H25N3O2/c1-4-10(3)15-13(18)12(17)14-9-11-7-6-8-16(11)5-2/h10-11H,4-9H2,1-3H3,(H,14,17)(H,15,18)/p+1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1105 kcal/mol

Physical Properties
Molecular Weight: 256.37 g/mol	logS: -1.54496	SlogP: -0.9155	Reactive groups: 0

Topological Properties
Globularity: 0.0563351	Sterimol/B1: 2.10013	Sterimol/B2: 2.39009	Sterimol/B3: 4.5645
Sterimol/B4: 6.15864	Sterimol/L: 15.9285

Surface and Volume Properties
Accessible surface: 543.651	Positive charged surface: 416.823	Negative charged surface: 126.828	Volume: 276.25
Hydrophobic surface: 377.03	Hydrophilic surface: 166.621

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

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:

MMs00343240
ASINEX-ZINC04497942