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MMsINC code: MMs01328376

Type: Ionized
Formula: C₁₆H₂₇N₂O₂+

SMILES:

O(C(C)C)c1ccccc1OCC[NH+]1CCN(CC1)C

InChI:

InChI=1/C16H26N2O2/c1-14(2)20-16-7-5-4-6-15(16)19-13-12-18-10-8-17(3)9-11-18/h4-7,14H,8-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3074 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -2.06029	SlogP: 0.6829	Reactive groups: 0

Topological Properties
Globularity: 0.361593	Sterimol/B1: 2.41773	Sterimol/B2: 4.18148	Sterimol/B3: 4.69862
Sterimol/B4: 8.26611	Sterimol/L: 13.1918

Surface and Volume Properties
Accessible surface: 503.06	Positive charged surface: 400.439	Negative charged surface: 102.622	Volume: 304
Hydrophobic surface: 445.856	Hydrophilic surface: 57.204

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

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Parent related molecule:

MMs01328375
ENAMINE-ZINC03247022