MMsINC Database Search


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MMsINC code: MMs03616508

Type: Neutral
Formula: C₂₂H₂₉N₃O₄+2

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1[n+](c2c([nH]1)c[n+](cc2)CC(=O)C(C)(C
)C)C

InChI:

InChI=1/C22H28N3O4/c1-22(2,3)19(26)13-25-9-8-16-15(12-25)23-21(24(16)4)14-10-17(27-5)20(29-7)18(11-14)28-6/h8-12H,13H2,1-7H3/q+1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.378 kcal/mol

Physical Properties
Molecular Weight: 399.491 g/mol	logS: -4.0665	SlogP: 3.2135	Reactive groups: 1

Topological Properties
Globularity: 0.0351175	Sterimol/B1: 2.35794	Sterimol/B2: 4.8748	Sterimol/B3: 5.17017
Sterimol/B4: 6.37783	Sterimol/L: 19.9786

Surface and Volume Properties
Accessible surface: 700.999	Positive charged surface: 578.499	Negative charged surface: 122.5	Volume: 395.125
Hydrophobic surface: 520.171	Hydrophilic surface: 180.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
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: no related molecules available.