MMsINC Database Search


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MMsINC code: MMs01056010

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1cc2[nH]c(C(O)=O)c(c2cc1)CNCC(C)c1ccccc1

InChI:

InChI=1/C20H22N2O3/c1-13(14-6-4-3-5-7-14)11-21-12-17-16-9-8-15(25-2)10-18(16)22-19(17)20(23)24/h3-10,13,21-22H,11-12H2,1-2H3,(H,23,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8712 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.61912	SlogP: 4.0344	Reactive groups: 0

Topological Properties
Globularity: 0.0476486	Sterimol/B1: 2.34568	Sterimol/B2: 3.37907	Sterimol/B3: 4.71374
Sterimol/B4: 8.44903	Sterimol/L: 18.2125

Surface and Volume Properties
Accessible surface: 610.537	Positive charged surface: 403.98	Negative charged surface: 202.367	Volume: 336.625
Hydrophobic surface: 454.746	Hydrophilic surface: 155.791

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.