MMsINC Database Search


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MMsINC code: MMs01030393

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)CNCc1c2c(n(CC)c1C(O)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1575 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.5771	SlogP: 4.457	Reactive groups: 0

Topological Properties
Globularity: 0.0865905	Sterimol/B1: 3.16119	Sterimol/B2: 4.17094	Sterimol/B3: 4.55078
Sterimol/B4: 7.43561	Sterimol/L: 17.4578

Surface and Volume Properties
Accessible surface: 610.517	Positive charged surface: 411.499	Negative charged surface: 194.646	Volume: 335.875
Hydrophobic surface: 483.71	Hydrophilic surface: 126.807

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.