MMsINC Database Search


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MMsINC code: MMs00257690

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.293 kcal/mol

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

Topological Properties
Globularity: 0.0304481	Sterimol/B1: 2.31436	Sterimol/B2: 3.24186	Sterimol/B3: 3.63136
Sterimol/B4: 6.16819	Sterimol/L: 19.7905

Surface and Volume Properties
Accessible surface: 604.076	Positive charged surface: 497.93	Negative charged surface: 106.146	Volume: 312.375
Hydrophobic surface: 533.412	Hydrophilic surface: 70.664

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

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Parent related molecule:

MMs00257689
ASINEX-ZINC01795207