MMsINC Database Search


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MMsINC code: MMs03762449

Type: Neutral
Formula: C₂₂H₂₆NO₄+

SMILES:

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

InChI:

InChI=1/C22H26NO4/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/h7-14H,1-6H3/q+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=286.387 kcal/mol

Physical Properties
Molecular Weight: 368.453 g/mol	logS: -4.23338	SlogP: 4.2097	Reactive groups: 0

Topological Properties
Globularity: 0.131628	Sterimol/B1: 3.78242	Sterimol/B2: 4.11836	Sterimol/B3: 5.00254
Sterimol/B4: 6.78944	Sterimol/L: 17.3352

Surface and Volume Properties
Accessible surface: 620.382	Positive charged surface: 514.937	Negative charged surface: 95.4694	Volume: 359.125
Hydrophobic surface: 544.511	Hydrophilic surface: 75.871

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.