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MMsINC code: MMs01634328

Type: Neutral
Formula: C₂₆H₂₇N₂O₃+

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)C[NH+]1CCN(CC1)c1ccccc1OCC

InChI:

InChI=1/C26H26N2O3/c1-2-30-23-10-6-5-9-22(23)28-15-13-27(14-16-28)18-20-17-25(29)31-24-12-11-19-7-3-4-8-21(19)26(20)24/h3-12,17H,2,13-16,18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.914 kcal/mol

Physical Properties
Molecular Weight: 415.513 g/mol	logS: -6.78015	SlogP: 2.946	Reactive groups: 0

Topological Properties
Globularity: 0.210402	Sterimol/B1: 2.17703	Sterimol/B2: 3.91813	Sterimol/B3: 7.11191
Sterimol/B4: 8.06044	Sterimol/L: 16.003

Surface and Volume Properties
Accessible surface: 677.31	Positive charged surface: 437.587	Negative charged surface: 233.078	Volume: 415.875
Hydrophobic surface: 570.35	Hydrophilic surface: 106.96

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

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Ions/Tautomers related molecules

MMs01634329
ENAMINE-ZINC05694208