MMsINC Database Search


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MMsINC code: MMs00274215

Type: Ionized
Formula: C₁₆H₂₈N₂O₂+2

SMILES:

O1CC[NH+](CC1)CCC[NH2+]Cc1ccccc1OCC

InChI:

InChI=1/C16H26N2O2/c1-2-20-16-7-4-3-6-15(16)14-17-8-5-9-18-10-12-19-13-11-18/h3-4,6-7,17H,2,5,8-14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8984 kcal/mol

Physical Properties
Molecular Weight: 280.412 g/mol	logS: -1.84533	SlogP: -0.2797	Reactive groups: 0

Topological Properties
Globularity: 0.075187	Sterimol/B1: 2.5437	Sterimol/B2: 3.01312	Sterimol/B3: 4.7471
Sterimol/B4: 8.05295	Sterimol/L: 17.0161

Surface and Volume Properties
Accessible surface: 577.493	Positive charged surface: 470.594	Negative charged surface: 106.899	Volume: 304.75
Hydrophobic surface: 495.085	Hydrophilic surface: 82.408

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

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:

MMs00274214
ASINEX-ZINC02511860