MMsINC Database Search


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MMsINC code: MMs00751134

Type: Ionized
Formula: C₁₆H₂₆NO₃+

SMILES:

O1C(C[NH+](CC1C)CCOCCOc1ccccc1)C

InChI:

InChI=1/C16H25NO3/c1-14-12-17(13-15(2)20-14)8-9-18-10-11-19-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3/p+1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2207 kcal/mol

Physical Properties
Molecular Weight: 280.388 g/mol	logS: -2.3973	SlogP: 0.7741	Reactive groups: 0

Topological Properties
Globularity: 0.217747	Sterimol/B1: 2.30213	Sterimol/B2: 2.85543	Sterimol/B3: 6.23209
Sterimol/B4: 6.89518	Sterimol/L: 13.7026

Surface and Volume Properties
Accessible surface: 547.471	Positive charged surface: 425.995	Negative charged surface: 121.476	Volume: 300.75
Hydrophobic surface: 486.332	Hydrophilic surface: 61.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00751133
CHEMBRIDGE-ZINC03003226