MMsINC Database Search


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MMsINC code: MMs00257688

Type: Ionized
Formula: C₁₆H₂₇N₂O₃+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ccccc1)CCOC

InChI:

InChI=1/C16H26N2O3/c1-20-11-12-21-14-16(19)13-17-7-9-18(10-8-17)15-5-3-2-4-6-15/h2-6,16,19H,7-14H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.164 kcal/mol

Physical Properties
Molecular Weight: 295.403 g/mol	logS: -1.41737	SlogP: -0.5846	Reactive groups: 0

Topological Properties
Globularity: 0.0445461	Sterimol/B1: 2.16724	Sterimol/B2: 2.57484	Sterimol/B3: 4.32945
Sterimol/B4: 5.84882	Sterimol/L: 19.6748

Surface and Volume Properties
Accessible surface: 597.447	Positive charged surface: 493.764	Negative charged surface: 103.683	Volume: 309.875
Hydrophobic surface: 531.79	Hydrophilic surface: 65.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

MMs00257687
ASINEX-ZINC01795205