MMsINC Database Search


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MMsINC code: MMs00853189

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(=O)N1CC(CCC1)C(OCC)=O

InChI:

InChI=1/C19H24N2O4/c1-2-25-19(24)15-5-3-11-20(13-15)18(23)14-7-9-16(10-8-14)21-12-4-6-17(21)22/h7-10,15H,2-6,11-13H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2777 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -2.79789	SlogP: 2.2287	Reactive groups: 0

Topological Properties
Globularity: 0.0300071	Sterimol/B1: 2.16197	Sterimol/B2: 2.83572	Sterimol/B3: 3.56887
Sterimol/B4: 6.56943	Sterimol/L: 19.8301

Surface and Volume Properties
Accessible surface: 610.945	Positive charged surface: 429.295	Negative charged surface: 181.65	Volume: 330.75
Hydrophobic surface: 487.537	Hydrophilic surface: 123.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.