MMsINC Database Search


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MMsINC code: MMs00118902

Type: Neutral
Formula: C₁₉H₂₆N₂O₄

SMILES:

O(C(=O)c1[nH]c(C)c(Cc2c(C)c([nH]c2C)C(OCC)=O)c1C)CC

InChI:

InChI=1/C19H26N2O4/c1-7-24-18(22)16-10(3)14(12(5)20-16)9-15-11(4)17(21-13(15)6)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)=71.1616 kcal/mol

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

Topological Properties
Globularity: 0.170434	Sterimol/B1: 2.375	Sterimol/B2: 3.49107	Sterimol/B3: 5.9708
Sterimol/B4: 7.19173	Sterimol/L: 18.5833

Surface and Volume Properties
Accessible surface: 635.983	Positive charged surface: 443.064	Negative charged surface: 192.919	Volume: 343.5
Hydrophobic surface: 443.939	Hydrophilic surface: 192.044

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.