MMsINC Database Search


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MMsINC code: MMs02011205

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O1CCOC12CCN(CC2)C(=O)C(=O)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C19H22N2O4/c1-13-16(14-5-3-4-6-15(14)20(13)2)17(22)18(23)21-9-7-19(8-10-21)24-11-12-25-19/h3-6H,7-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.014 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.29613	SlogP: 2.39412	Reactive groups: 0

Topological Properties
Globularity: 0.120854	Sterimol/B1: 1.969	Sterimol/B2: 4.18604	Sterimol/B3: 4.6224
Sterimol/B4: 8.52524	Sterimol/L: 15.6192

Surface and Volume Properties
Accessible surface: 579.628	Positive charged surface: 404.997	Negative charged surface: 170.722	Volume: 328.625
Hydrophobic surface: 507.546	Hydrophilic surface: 72.082

Pharmacophoric Properties
Hydrogen bond donors: 0	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.