MMsINC Database Search


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MMsINC code: MMs01058315

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CC)c1ccccc1CNCc1c2c(n(C)c1C(O)=O)cccc2

InChI:

InChI=1/C20H22N2O3/c1-3-25-18-11-7-4-8-14(18)12-21-13-16-15-9-5-6-10-17(15)22(2)19(16)20(23)24/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)=53.0723 kcal/mol

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

Topological Properties
Globularity: 0.091941	Sterimol/B1: 2.49622	Sterimol/B2: 3.53972	Sterimol/B3: 3.70371
Sterimol/B4: 8.82969	Sterimol/L: 14.5421

Surface and Volume Properties
Accessible surface: 589.735	Positive charged surface: 396.867	Negative charged surface: 188.535	Volume: 337.5
Hydrophobic surface: 484.471	Hydrophilic surface: 105.264

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.