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MMsINC code: MMs01966935

Type: Ionized
Formula: C₂₁H₃₄N₃O₅+

SMILES:

O1CCN(CC1)C(=O)N(Cc1cc(OC)ccc1OC)CCC[NH+]1CCOCC1

InChI:

InChI=1/C21H33N3O5/c1-26-19-4-5-20(27-2)18(16-19)17-24(21(25)23-10-14-29-15-11-23)7-3-6-22-8-12-28-13-9-22/h4-5,16H,3,6-15,17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8381 kcal/mol

Physical Properties
Molecular Weight: 408.519 g/mol	logS: -1.91924	SlogP: 0.5296	Reactive groups: 0

Topological Properties
Globularity: 0.146743	Sterimol/B1: 2.12989	Sterimol/B2: 2.14782	Sterimol/B3: 6.07565
Sterimol/B4: 12.0384	Sterimol/L: 16.0456

Surface and Volume Properties
Accessible surface: 697.151	Positive charged surface: 607.167	Negative charged surface: 89.9842	Volume: 410.75
Hydrophobic surface: 610.762	Hydrophilic surface: 86.389

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

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Parent related molecule:

MMs01966934
IBS-ZINC06719774