MMsINC Database Search


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MMsINC code: MMs02352742

Type: Neutral
Formula: C₁₉H₂₆N₂O₄

SMILES:

O(C(=O)c1c(C)c([nH]c1C)Cc1[nH]c(C)c(C(OCC)=O)c1C)CC

InChI:

InChI=1/C19H26N2O4/c1-7-24-18(22)16-10(3)14(20-12(16)5)9-15-11(4)17(13(6)21-15)19(23)25-8-2/h20-21H,7-9H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3551 kcal/mol

Physical Properties
Molecular Weight: 346.427 g/mol	logS: -2.74569	SlogP: 3.52065	Reactive groups: 0

Topological Properties
Globularity: 0.245077	Sterimol/B1: 2.01497	Sterimol/B2: 4.22139	Sterimol/B3: 6.24294
Sterimol/B4: 8.48461	Sterimol/L: 14.9456

Surface and Volume Properties
Accessible surface: 666.973	Positive charged surface: 437.312	Negative charged surface: 229.661	Volume: 348.75
Hydrophobic surface: 504.549	Hydrophilic surface: 162.424

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.