MMsINC Database Search


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MMsINC code: MMs01767369

Type: Neutral
Formula: C₂₂H₂₆NO₄+

SMILES:

O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)Cc1ccccc1)c2OC

InChI:

InChI=1/C22H26NO4/c1-23(2)10-9-16-12-19-21(27-14-26-19)22(25-3)20(16)18(23)13-17(24)11-15-7-5-4-6-8-15/h4-8,12,18H,9-11,13-14H2,1-3H3/q+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.859 kcal/mol

Physical Properties
Molecular Weight: 368.453 g/mol	logS: -3.35794	SlogP: 3.39484	Reactive groups: 1

Topological Properties
Globularity: 0.385804	Sterimol/B1: 3.4179	Sterimol/B2: 3.75598	Sterimol/B3: 6.2297
Sterimol/B4: 9.36482	Sterimol/L: 12.7252

Surface and Volume Properties
Accessible surface: 583.969	Positive charged surface: 449.264	Negative charged surface: 134.705	Volume: 356.875
Hydrophobic surface: 500.178	Hydrophilic surface: 83.791

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.