MMsINC Database Search


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MMsINC code: MMs03778577

Type: Neutral
Formula: C₂₂H₂₄NO₄+

SMILES:

O(C)c1cc(ccc1OC)C(=C)c1[n+](ccc2c1cc(OC)c(OC)c2)C

InChI:

InChI=1/C22H24NO4/c1-14(15-7-8-18(24-3)19(11-15)25-4)22-17-13-21(27-6)20(26-5)12-16(17)9-10-23(22)2/h7-13H,1H2,2-6H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.855 kcal/mol

Physical Properties
Molecular Weight: 366.437 g/mol	logS: -4.47596	SlogP: 3.93669	Reactive groups: 0

Topological Properties
Globularity: 0.145518	Sterimol/B1: 2.17717	Sterimol/B2: 3.82369	Sterimol/B3: 4.69801
Sterimol/B4: 9.01085	Sterimol/L: 16.6508

Surface and Volume Properties
Accessible surface: 629.358	Positive charged surface: 513.871	Negative charged surface: 107.399	Volume: 365.25
Hydrophobic surface: 539.276	Hydrophilic surface: 90.082

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.