MMsINC Database Search


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MMsINC code: MMs01000444

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)C(C)(C)C)c1ccccc1C

InChI:

InChI=1/C22H25NO2/c1-16-9-5-8-12-20(16)25-14-13-23-15-18(21(24)22(2,3)4)17-10-6-7-11-19(17)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)=94.5962 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -4.49156	SlogP: 5.52392	Reactive groups: 0

Topological Properties
Globularity: 0.112645	Sterimol/B1: 2.0077	Sterimol/B2: 4.12235	Sterimol/B3: 6.75471
Sterimol/B4: 7.58629	Sterimol/L: 16.5234

Surface and Volume Properties
Accessible surface: 626.966	Positive charged surface: 376.792	Negative charged surface: 244.791	Volume: 353.75
Hydrophobic surface: 548.854	Hydrophilic surface: 78.112

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.