MMsINC Database Search


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MMsINC code: MMs03450993

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

Oc1c2c(C(=O)c3c(C2=O)c(NCCO)ccc3NCCO)c(N)cc1

InChI:

InChI=1/C18H19N3O5/c19-9-1-4-12(24)16-13(9)17(25)14-10(20-5-7-22)2-3-11(21-6-8-23)15(14)18(16)26/h1-4,20-24H,5-8,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.75 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -2.43177	SlogP: 0.5582	Reactive groups: 0

Topological Properties
Globularity: 0.0231317	Sterimol/B1: 2.59159	Sterimol/B2: 2.68569	Sterimol/B3: 2.9344
Sterimol/B4: 10.0209	Sterimol/L: 15.2724

Surface and Volume Properties
Accessible surface: 587.772	Positive charged surface: 443.383	Negative charged surface: 144.388	Volume: 319.125
Hydrophobic surface: 339.44	Hydrophilic surface: 248.332

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.