MMsINC Database Search


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MMsINC code: MMs02217615

Type: Neutral
Formula: C₂₂H₂₈NO₄+

SMILES:

O(C)c1cc2C3[N+](CCc2cc1OC)(Cc1cc(OC)c(OC)cc1C3)C

InChI:

InChI=1/C22H28NO4/c1-23-7-6-14-9-19(24-2)22(27-5)12-17(14)18(23)8-15-10-20(25-3)21(26-4)11-16(15)13-23/h9-12,18H,6-8,13H2,1-5H3/q+1/t18-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.622 kcal/mol

Physical Properties
Molecular Weight: 370.469 g/mol	logS: -3.46311	SlogP: 3.88294	Reactive groups: 0

Topological Properties
Globularity: 0.0533277	Sterimol/B1: 1.969	Sterimol/B2: 3.55506	Sterimol/B3: 4.71045
Sterimol/B4: 7.78346	Sterimol/L: 18.1096

Surface and Volume Properties
Accessible surface: 621.323	Positive charged surface: 539.602	Negative charged surface: 81.7205	Volume: 362.625
Hydrophobic surface: 564.843	Hydrophilic surface: 56.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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.