MMsINC Database Search


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MMsINC code: MMs02703486

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)C(C)C)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6462 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -4.76371	SlogP: 5.44224	Reactive groups: 0

Topological Properties
Globularity: 0.155169	Sterimol/B1: 2.01234	Sterimol/B2: 4.35533	Sterimol/B3: 7.58429
Sterimol/B4: 7.69351	Sterimol/L: 16.3613

Surface and Volume Properties
Accessible surface: 646.308	Positive charged surface: 399.679	Negative charged surface: 240.967	Volume: 352.25
Hydrophobic surface: 576.693	Hydrophilic surface: 69.615

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.