MMsINC Database Search


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MMsINC code: MMs00274584

Type: Ionized
Formula: C₁₅H₂₆N₂O+2

SMILES:

OCCC[NH2+]C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C15H24N2O/c18-12-4-9-16-15-7-10-17(11-8-15)13-14-5-2-1-3-6-14/h1-3,5-6,15-16,18H,4,7-13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9132 kcal/mol

Physical Properties
Molecular Weight: 250.386 g/mol	logS: -1.5261	SlogP: -0.5539	Reactive groups: 0

Topological Properties
Globularity: 0.0745746	Sterimol/B1: 2.28864	Sterimol/B2: 3.48206	Sterimol/B3: 4.23787
Sterimol/B4: 6.4269	Sterimol/L: 16.8212

Surface and Volume Properties
Accessible surface: 536.079	Positive charged surface: 418.728	Negative charged surface: 117.35	Volume: 278
Hydrophobic surface: 438.231	Hydrophilic surface: 97.848

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00274583
ASINEX-ZINC02545014