MMsINC Database Search


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MMsINC code: MMs03234185

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(C)c1cc2c(cc1)/C(=N/OC(=O)c1ccc(cc1)C(C)(C)C)/CCC2

InChI:

InChI=1/C22H25NO3/c1-22(2,3)17-10-8-15(9-11-17)21(24)26-23-20-7-5-6-16-14-18(25-4)12-13-19(16)20/h8-14H,5-7H2,1-4H3/b23-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.967 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -6.63199	SlogP: 4.89007	Reactive groups: 0

Topological Properties
Globularity: 0.0201952	Sterimol/B1: 2.42985	Sterimol/B2: 3.55962	Sterimol/B3: 4.77423
Sterimol/B4: 6.16952	Sterimol/L: 20.1845

Surface and Volume Properties
Accessible surface: 641.515	Positive charged surface: 424.752	Negative charged surface: 216.763	Volume: 355.5
Hydrophobic surface: 529.126	Hydrophilic surface: 112.389

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.