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MMsINC code: MMs00356375

Type: Ionized
Formula: C₂₂H₂₉N₂O₅+

SMILES:

O(C)c1c(cccc1OC)C[NH+]1CCN(CC1)C(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H28N2O5/c1-26-18-9-8-16(14-20(18)28-3)22(25)24-12-10-23(11-13-24)15-17-6-5-7-19(27-2)21(17)29-4/h5-9,14H,10-13,15H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.32 kcal/mol

Physical Properties
Molecular Weight: 401.483 g/mol	logS: -3.41678	SlogP: 1.5283	Reactive groups: 0

Topological Properties
Globularity: 0.0606738	Sterimol/B1: 3.71159	Sterimol/B2: 3.73403	Sterimol/B3: 4.52746
Sterimol/B4: 6.89388	Sterimol/L: 19.8112

Surface and Volume Properties
Accessible surface: 706.212	Positive charged surface: 584.345	Negative charged surface: 121.867	Volume: 402.125
Hydrophobic surface: 639.952	Hydrophilic surface: 66.26

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:

MMs00356374
ASINEX-ZINC04614787