MMsINC Database Search


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MMsINC code: MMs01544337

Type: Neutral
Formula: C₁₉H₂₆N₂O₄

SMILES:

O(CCN1C(=O)C2(NC1=O)CCC(CC2)CC)c1ccc(OC)cc1

InChI:

InChI=1/C19H26N2O4/c1-3-14-8-10-19(11-9-14)17(22)21(18(23)20-19)12-13-25-16-6-4-15(24-2)5-7-16/h4-7,14H,3,8-13H2,1-2H3,(H,20,23)/t14-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.803 kcal/mol

Physical Properties
Molecular Weight: 346.427 g/mol	logS: -4.43117	SlogP: 2.9648	Reactive groups: 0

Topological Properties
Globularity: 0.0808838	Sterimol/B1: 2.78093	Sterimol/B2: 3.87262	Sterimol/B3: 4.22833
Sterimol/B4: 6.92675	Sterimol/L: 18.1778

Surface and Volume Properties
Accessible surface: 606.259	Positive charged surface: 445.994	Negative charged surface: 160.264	Volume: 337.375
Hydrophobic surface: 499.605	Hydrophilic surface: 106.654

Pharmacophoric Properties
Hydrogen bond donors: 1	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.