MMsINC Database Search


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MMsINC code: MMs02573486

Type: Neutral
Formula: C₂₆H₂₆NO₃+

SMILES:

[o+]1c2c(cc(cc2)C)c(N(Cc2ccccc2)C)cc1-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C26H26NO3/c1-18-10-12-23-21(14-18)22(27(2)17-19-8-6-5-7-9-19)16-25(30-23)20-11-13-24(28-3)26(15-20)29-4/h5-16H,17H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.362 kcal/mol

Physical Properties
Molecular Weight: 400.498 g/mol	logS: -7.76963	SlogP: 6.60932	Reactive groups: 0

Topological Properties
Globularity: 0.0385783	Sterimol/B1: 2.45639	Sterimol/B2: 3.57374	Sterimol/B3: 3.81811
Sterimol/B4: 10.6347	Sterimol/L: 17.7642

Surface and Volume Properties
Accessible surface: 705.052	Positive charged surface: 488.765	Negative charged surface: 207.883	Volume: 406.375
Hydrophobic surface: 665.879	Hydrophilic surface: 39.173

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.