MMsINC Database Search


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MMsINC code: MMs00518595

Type: Neutral
Formula: C₁₉H₂₆N₂O₄

SMILES:

O1C2(CCCCC2)C(O)(N(CCC(=O)Nc2ccc(cc2)C)C1=O)C

InChI:

InChI=1/C19H26N2O4/c1-14-6-8-15(9-7-14)20-16(22)10-13-21-17(23)25-19(18(21,2)24)11-4-3-5-12-19/h6-9,24H,3-5,10-13H2,1-2H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1055 kcal/mol

Physical Properties
Molecular Weight: 346.427 g/mol	logS: -3.88682	SlogP: 3.18722	Reactive groups: 0

Topological Properties
Globularity: 0.0427803	Sterimol/B1: 3.43135	Sterimol/B2: 3.84329	Sterimol/B3: 4.45991
Sterimol/B4: 4.49503	Sterimol/L: 19.6613

Surface and Volume Properties
Accessible surface: 604.583	Positive charged surface: 406.238	Negative charged surface: 198.345	Volume: 335.5
Hydrophobic surface: 477.994	Hydrophilic surface: 126.589

Pharmacophoric Properties
Hydrogen bond donors: 2	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.