MMsINC Database Search


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MMsINC code: MMs00801685

Type: Ionized
Formula: C₁₆H₂₄NO₂+

SMILES:

O(CC[NH+](CC=C)CC=C)c1ccccc1OCC

InChI:

InChI=1/C16H23NO2/c1-4-11-17(12-5-2)13-14-19-16-10-8-7-9-15(16)18-6-3/h4-5,7-10H,1-2,6,11-14H2,3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4088 kcal/mol

Physical Properties
Molecular Weight: 262.373 g/mol	logS: -2.67881	SlogP: 1.721	Reactive groups: 0

Topological Properties
Globularity: 0.185536	Sterimol/B1: 2.55921	Sterimol/B2: 3.46458	Sterimol/B3: 4.8139
Sterimol/B4: 7.96783	Sterimol/L: 13.3595

Surface and Volume Properties
Accessible surface: 509.049	Positive charged surface: 347.52	Negative charged surface: 161.529	Volume: 293.625
Hydrophobic surface: 396.117	Hydrophilic surface: 112.932

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:

MMs00801684
CHEMBRIDGE-ZINC04845317