MMsINC Database Search


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MMsINC code: MMs00895461

Type: Neutral
Formula: C₁₉H₂₈N₂O₃

SMILES:

O=C1N(CC(C1)C(=O)NCCCOC(C)C)CCc1ccccc1

InChI:

InChI=1/C19H28N2O3/c1-15(2)24-12-6-10-20-19(23)17-13-18(22)21(14-17)11-9-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3,(H,20,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8698 kcal/mol

Physical Properties
Molecular Weight: 332.444 g/mol	logS: -2.44513	SlogP: 2.00887	Reactive groups: 0

Topological Properties
Globularity: 0.0232654	Sterimol/B1: 2.22074	Sterimol/B2: 3.69128	Sterimol/B3: 4.76149
Sterimol/B4: 5.09262	Sterimol/L: 22.8114

Surface and Volume Properties
Accessible surface: 667.95	Positive charged surface: 469.364	Negative charged surface: 198.586	Volume: 346.625
Hydrophobic surface: 541.55	Hydrophilic surface: 126.4

Pharmacophoric Properties
Hydrogen bond donors: 1	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.