MMsINC Database Search


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MMsINC code: MMs00798524

Type: Ionized
Formula: C₁₇H₂₈NO₃+

SMILES:

O1CC[NH+](CC1)CCCCOc1ccccc1OCCC

InChI:

InChI=1/C17H27NO3/c1-2-12-20-16-7-3-4-8-17(16)21-13-6-5-9-18-10-14-19-15-11-18/h3-4,7-8H,2,5-6,9-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5612 kcal/mol

Physical Properties
Molecular Weight: 294.415 g/mol	logS: -2.58314	SlogP: 1.5495	Reactive groups: 0

Topological Properties
Globularity: 0.0261821	Sterimol/B1: 2.5619	Sterimol/B2: 3.15256	Sterimol/B3: 3.23108
Sterimol/B4: 9.60892	Sterimol/L: 17.5681

Surface and Volume Properties
Accessible surface: 621.601	Positive charged surface: 502.686	Negative charged surface: 118.915	Volume: 317.75
Hydrophobic surface: 557.709	Hydrophilic surface: 63.892

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

search links for this molecule:

Parent related molecule:

MMs00798523
CHEMBRIDGE-ZINC04841343