MMsINC Database Search


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MMsINC code: MMs00275405

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC)C(=O)N1CCN(CC1)C(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C19H22N2O3/c1-2-24-19(23)21-12-10-20(11-13-21)18(22)14-16-8-5-7-15-6-3-4-9-17(15)16/h3-9H,2,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6086 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.98382	SlogP: 2.68297	Reactive groups: 0

Topological Properties
Globularity: 0.0718683	Sterimol/B1: 2.05571	Sterimol/B2: 4.52977	Sterimol/B3: 5.48656
Sterimol/B4: 5.83793	Sterimol/L: 18.4868

Surface and Volume Properties
Accessible surface: 598.653	Positive charged surface: 412.71	Negative charged surface: 177.683	Volume: 320.375
Hydrophobic surface: 519.701	Hydrophilic surface: 78.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.