MMsINC Database Search


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MMsINC code: MMs00324664

Type: Tautomer
Formula: C₁₃H₂₈N₂+2

SMILES:

[NH2+]1CCCCC1CC[NH+]1CCC(CC1)C

InChI:

InChI=1/C13H26N2/c1-12-5-9-15(10-6-12)11-7-13-4-2-3-8-14-13/h12-14H,2-11H2,1H3/p+2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2214 kcal/mol

Physical Properties
Molecular Weight: 212.381 g/mol	logS: -1.43188	SlogP: -0.1928	Reactive groups: 0

Topological Properties
Globularity: 0.0773168	Sterimol/B1: 2.9107	Sterimol/B2: 3.21525	Sterimol/B3: 3.37055
Sterimol/B4: 4.12222	Sterimol/L: 15.6772

Surface and Volume Properties
Accessible surface: 482.337	Positive charged surface: 429.144	Negative charged surface: 53.1936	Volume: 250.5
Hydrophobic surface: 406.617	Hydrophilic surface: 75.72

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00324663
ASINEX-ZINC04312807