MMsINC Database Search


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MMsINC code: MMs01684520

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(CC)c1cc(ccc1O)C(=O)CCC(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H19N3O4/c1-2-26-17-11-12(7-8-16(17)24)15(23)9-10-18(25)22-19-20-13-5-3-4-6-14(13)21-19/h3-8,11,24H,2,9-10H2,1H3,(H2,20,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4831 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.48714	SlogP: 3.2688	Reactive groups: 0

Topological Properties
Globularity: 0.00491188	Sterimol/B1: 2.39699	Sterimol/B2: 2.41514	Sterimol/B3: 2.56844
Sterimol/B4: 6.67248	Sterimol/L: 21.5372

Surface and Volume Properties
Accessible surface: 636.82	Positive charged surface: 405.863	Negative charged surface: 230.957	Volume: 330.75
Hydrophobic surface: 429.468	Hydrophilic surface: 207.352

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.