MMsINC Database Search


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MMsINC code: MMs00998240

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)C(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C22H25NO2/c1-16-9-11-17(12-10-16)25-14-13-23-15-19(21(24)22(2,3)4)18-7-5-6-8-20(18)23/h5-12,15H,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3948 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -4.80501	SlogP: 5.52392	Reactive groups: 0

Topological Properties
Globularity: 0.0912196	Sterimol/B1: 2.45092	Sterimol/B2: 3.96795	Sterimol/B3: 5.43767
Sterimol/B4: 7.87754	Sterimol/L: 17.32

Surface and Volume Properties
Accessible surface: 635.771	Positive charged surface: 380.376	Negative charged surface: 249.649	Volume: 352.875
Hydrophobic surface: 550.63	Hydrophilic surface: 85.141

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.