MMsINC Database Search


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MMsINC code: MMs00127990

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CC(OC(=O)C)Cn1c2c(nc1C)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C20H22N2O3/c1-14-7-6-8-17(11-14)24-13-18(25-16(3)23)12-22-15(2)21-19-9-4-5-10-20(19)22/h4-11,18H,12-13H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6156 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.42505	SlogP: 3.93024	Reactive groups: 0

Topological Properties
Globularity: 0.0873841	Sterimol/B1: 2.75846	Sterimol/B2: 3.68059	Sterimol/B3: 5.06832
Sterimol/B4: 6.73219	Sterimol/L: 17.2964

Surface and Volume Properties
Accessible surface: 603.762	Positive charged surface: 374.5	Negative charged surface: 229.262	Volume: 337.5
Hydrophobic surface: 553.231	Hydrophilic surface: 50.531

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.