MMsINC Database Search


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MMsINC code: MMs01480687

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O1CCCC1Cn1c(C)c(cc1C)C(=O)COC(=O)c1ncccc1

InChI:

InChI=1/C19H22N2O4/c1-13-10-16(14(2)21(13)11-15-6-5-9-24-15)18(22)12-25-19(23)17-7-3-4-8-20-17/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9935 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -2.41967	SlogP: 2.98504	Reactive groups: 0

Topological Properties
Globularity: 0.0346782	Sterimol/B1: 2.39082	Sterimol/B2: 3.89207	Sterimol/B3: 3.91407
Sterimol/B4: 7.75892	Sterimol/L: 19.2713

Surface and Volume Properties
Accessible surface: 626.967	Positive charged surface: 428.733	Negative charged surface: 198.234	Volume: 335
Hydrophobic surface: 528.227	Hydrophilic surface: 98.74

Pharmacophoric Properties
Hydrogen bond donors: 0	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.