MMsINC Database Search


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MMsINC code: MMs01989903

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)N1CCN(CC1)C(C)c1ccccc1

InChI:

InChI=1/C20H22N2O3/c1-15(16-7-3-2-4-8-16)21-11-13-22(14-12-21)19(23)17-9-5-6-10-18(17)20(24)25/h2-10,15H,11-14H2,1H3,(H,24,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.494 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.53626	SlogP: 2.9993	Reactive groups: 0

Topological Properties
Globularity: 0.117004	Sterimol/B1: 2.22291	Sterimol/B2: 2.2634	Sterimol/B3: 5.66556
Sterimol/B4: 7.07613	Sterimol/L: 16.6179

Surface and Volume Properties
Accessible surface: 582.598	Positive charged surface: 377.647	Negative charged surface: 204.951	Volume: 331
Hydrophobic surface: 459.828	Hydrophilic surface: 122.77

Pharmacophoric Properties
Hydrogen bond donors: 2	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.