MMsINC Database Search


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MMsINC code: MMs02442924

Type: Ionized
Formula: C₂₁H₂₈NO₅+

SMILES:

O1CCOc2c(OCC[NH+](CCOc3c(OCC1)cccc3)C)cccc2

InChI:

InChI=1/C21H27NO5/c1-22-10-12-24-18-6-2-4-8-20(18)26-16-14-23-15-17-27-21-9-5-3-7-19(21)25-13-11-22/h2-9H,10-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.75 kcal/mol

Physical Properties
Molecular Weight: 374.457 g/mol	logS: -3.54572	SlogP: 1.4469	Reactive groups: 0

Topological Properties
Globularity: 0.285726	Sterimol/B1: 1.969	Sterimol/B2: 3.20412	Sterimol/B3: 5.89404
Sterimol/B4: 9.11959	Sterimol/L: 14.7736

Surface and Volume Properties
Accessible surface: 618.163	Positive charged surface: 477.917	Negative charged surface: 140.247	Volume: 374.375
Hydrophobic surface: 579.149	Hydrophilic surface: 39.014

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs02442923
NCID-ZINC05120706