MMsINC Database Search


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MMsINC code: MMs00502661

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O1c2c(Oc3cc(C#N)c(cc13)C#N)cc(cc2C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C22H22N2O2/c1-21(2,3)15-9-16(22(4,5)6)20-19(10-15)25-17-7-13(11-23)14(12-24)8-18(17)26-20/h7-10H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.782 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -8.55585	SlogP: 5.92297	Reactive groups: 0

Topological Properties
Globularity: 0.070085	Sterimol/B1: 2.37512	Sterimol/B2: 4.37288	Sterimol/B3: 4.8743
Sterimol/B4: 6.75311	Sterimol/L: 16.2296

Surface and Volume Properties
Accessible surface: 601.487	Positive charged surface: 352.271	Negative charged surface: 249.216	Volume: 349.5
Hydrophobic surface: 358.177	Hydrophilic surface: 243.31

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.