MMsINC Database Search


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MMsINC code: MMs02245957

Type: Neutral
Formula: C₂₂H₂₆NO₄+

SMILES:

O(C(C)C)c1ccc(cc1OC)-c1[n+](cc2cc(OC)c(OC)cc2c1)C

InChI:

InChI=1/C22H26NO4/c1-14(2)27-19-8-7-15(10-20(19)24-4)18-9-16-11-21(25-5)22(26-6)12-17(16)13-23(18)3/h7-14H,1-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.564 kcal/mol

Physical Properties
Molecular Weight: 368.453 g/mol	logS: -5.12536	SlogP: 4.5035	Reactive groups: 0

Topological Properties
Globularity: 0.0437715	Sterimol/B1: 3.44017	Sterimol/B2: 4.10983	Sterimol/B3: 4.65369
Sterimol/B4: 6.1286	Sterimol/L: 19.121

Surface and Volume Properties
Accessible surface: 662.912	Positive charged surface: 522.793	Negative charged surface: 126.245	Volume: 366.375
Hydrophobic surface: 550.31	Hydrophilic surface: 112.602

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.