MMsINC Database Search


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MMsINC code: MMs02217620

Type: Neutral
Formula: C₂₂H₃₀NO₄+

SMILES:

O(C)c1cc(ccc1OC)CC1[N+](CCc2c1cc(OC)c(OC)c2)(C)C

InChI:

InChI=1/C22H30NO4/c1-23(2)10-9-16-13-21(26-5)22(27-6)14-17(16)18(23)11-15-7-8-19(24-3)20(12-15)25-4/h7-8,12-14,18H,9-11H2,1-6H3/q+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.761 kcal/mol

Physical Properties
Molecular Weight: 372.485 g/mol	logS: -3.34071	SlogP: 3.73274	Reactive groups: 0

Topological Properties
Globularity: 0.123933	Sterimol/B1: 2.94368	Sterimol/B2: 4.36196	Sterimol/B3: 4.4729
Sterimol/B4: 7.98241	Sterimol/L: 18.5515

Surface and Volume Properties
Accessible surface: 635.856	Positive charged surface: 544.59	Negative charged surface: 91.2662	Volume: 372.625
Hydrophobic surface: 568.899	Hydrophilic surface: 66.957

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.