MMsINC Database Search


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MMsINC code: MMs02260144

Type: Neutral
Formula: C₁₉H₂₆N₂O₄

SMILES:

O(C(=O)c1c(C)c([nH]c1Cc1[nH]c(C)c(C)c1C(OCC)=O)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6466 kcal/mol

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

Topological Properties
Globularity: 0.136659	Sterimol/B1: 2.77426	Sterimol/B2: 5.03692	Sterimol/B3: 6.38389
Sterimol/B4: 6.85683	Sterimol/L: 15.1649

Surface and Volume Properties
Accessible surface: 625.187	Positive charged surface: 404.818	Negative charged surface: 220.369	Volume: 350
Hydrophobic surface: 485.101	Hydrophilic surface: 140.086

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.