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MMsINC code: MMs03913487

Type: Neutral
Formula: C₂₂H₂₃N₂O₄+

SMILES:

o1c2c([n+](CCO)c1\C=C(\C=C/1\Oc3c(N\1CCO)cccc3)/C)cccc2

InChI:

InChI=1/C22H23N2O4/c1-16(14-21-23(10-12-25)17-6-2-4-8-19(17)27-21)15-22-24(11-13-26)18-7-3-5-9-20(18)28-22/h2-9,14-15,25-26H,10-13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.795 kcal/mol

Physical Properties
Molecular Weight: 379.436 g/mol	logS: -4.98954	SlogP: 3.115	Reactive groups: 0

Topological Properties
Globularity: 0.30967	Sterimol/B1: 2.13576	Sterimol/B2: 2.79667	Sterimol/B3: 6.88306
Sterimol/B4: 9.28819	Sterimol/L: 12.5778

Surface and Volume Properties
Accessible surface: 609.292	Positive charged surface: 411.318	Negative charged surface: 197.974	Volume: 362.625
Hydrophobic surface: 493.77	Hydrophilic surface: 115.522

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03913488
SIAL-ZINC00639111