MMsINC Database Search


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MMsINC code: MMs02306809

Type: Ionized
Formula: C₁₅H₃₀N₂O+2

SMILES:

O=C1C(CCCC1C[NH+](C)C)C[NH+]1CCCCC1

InChI:

InChI=1/C15H28N2O/c1-16(2)11-13-7-6-8-14(15(13)18)12-17-9-4-3-5-10-17/h13-14H,3-12H2,1-2H3/p+2/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7366 kcal/mol

Physical Properties
Molecular Weight: 254.418 g/mol	logS: -1.0036	SlogP: -0.8149	Reactive groups: 0

Topological Properties
Globularity: 0.162585	Sterimol/B1: 2.54989	Sterimol/B2: 2.99133	Sterimol/B3: 5.06687
Sterimol/B4: 7.91129	Sterimol/L: 12.3007

Surface and Volume Properties
Accessible surface: 512.458	Positive charged surface: 470.277	Negative charged surface: 42.1813	Volume: 286
Hydrophobic surface: 449.363	Hydrophilic surface: 63.095

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

search links for this molecule:

Parent related molecule:

MMs02306808
NCID-ZINC01670783