MMsINC Database Search


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MMsINC code: MMs03376732

Type: Neutral
Formula: C₂₃H₂₆NO₂+

SMILES:

O(CCOCC[n+]1ccccc1)c1ccc(cc1)C(C)c1ccccc1

InChI:

InChI=1/C23H26NO2/c1-20(21-8-4-2-5-9-21)22-10-12-23(13-11-22)26-19-18-25-17-16-24-14-6-3-7-15-24/h2-15,20H,16-19H2,1H3/q+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.872 kcal/mol

Physical Properties
Molecular Weight: 348.466 g/mol	logS: -4.61532	SlogP: 4.4879	Reactive groups: 0

Topological Properties
Globularity: 0.059522	Sterimol/B1: 2.4876	Sterimol/B2: 3.74426	Sterimol/B3: 4.29381
Sterimol/B4: 7.44158	Sterimol/L: 20.2538

Surface and Volume Properties
Accessible surface: 687.641	Positive charged surface: 473.397	Negative charged surface: 214.244	Volume: 369.875
Hydrophobic surface: 625	Hydrophilic surface: 62.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.