MMsINC Database Search


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MMsINC code: MMs00260652

Type: Neutral
Formula: C₁₉H₂₄N₂O₅

SMILES:

O(C(=O)C(NC(=O)C)(C(C)c1c2c([nH]c1)cccc2)C(OCC)=O)CC

InChI:

InChI=1/C19H24N2O5/c1-5-25-17(23)19(21-13(4)22,18(24)26-6-2)12(3)15-11-20-16-10-8-7-9-14(15)16/h7-12,20H,5-6H2,1-4H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.762 kcal/mol

Physical Properties
Molecular Weight: 360.41 g/mol	logS: -3.56227	SlogP: 2.2725	Reactive groups: 0

Topological Properties
Globularity: 0.240625	Sterimol/B1: 2.16002	Sterimol/B2: 4.28716	Sterimol/B3: 5.26766
Sterimol/B4: 8.82366	Sterimol/L: 15.3844

Surface and Volume Properties
Accessible surface: 619.762	Positive charged surface: 405.595	Negative charged surface: 212.513	Volume: 345.25
Hydrophobic surface: 464.79	Hydrophilic surface: 154.972

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.