MMsINC Database Search


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MMsINC code: MMs00801518

Type: Ionized
Formula: C₁₇H₂₆NO₂+

SMILES:

O(CC[NH+]1CCCCC1)c1ccc(OC)cc1CC=C

InChI:

InChI=1/C17H25NO2/c1-3-7-15-14-16(19-2)8-9-17(15)20-13-12-18-10-5-4-6-11-18/h3,8-9,14H,1,4-7,10-13H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.679 kcal/mol

Physical Properties
Molecular Weight: 276.4 g/mol	logS: -3.27145	SlogP: 1.87127	Reactive groups: 0

Topological Properties
Globularity: 0.136373	Sterimol/B1: 2.84455	Sterimol/B2: 3.32562	Sterimol/B3: 4.8687
Sterimol/B4: 7.31726	Sterimol/L: 15.5049

Surface and Volume Properties
Accessible surface: 559.984	Positive charged surface: 440.62	Negative charged surface: 119.364	Volume: 302.875
Hydrophobic surface: 488.805	Hydrophilic surface: 71.179

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00801517
CHEMBRIDGE-ZINC04845185