MMsINC Database Search


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MMsINC code: MMs02614698

Type: Neutral
Formula: C₂₃H₂₅NO₂

SMILES:

O(C)c1ccc(cc1)-c1nc(OCc2ccc(cc2)C(C)(C)C)ccc1

InChI:

InChI=1/C23H25NO2/c1-23(2,3)19-12-8-17(9-13-19)16-26-22-7-5-6-21(24-22)18-10-14-20(25-4)15-11-18/h5-15H,16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.446 kcal/mol

Physical Properties
Molecular Weight: 347.458 g/mol	logS: -6.72142	SlogP: 5.9001	Reactive groups: 0

Topological Properties
Globularity: 0.0323857	Sterimol/B1: 2.76197	Sterimol/B2: 2.89607	Sterimol/B3: 4.34001
Sterimol/B4: 8.13433	Sterimol/L: 20.1342

Surface and Volume Properties
Accessible surface: 657.067	Positive charged surface: 414.417	Negative charged surface: 237.607	Volume: 365
Hydrophobic surface: 566.202	Hydrophilic surface: 90.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.