MMsINC Database Search


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MMsINC code: MMs00181311

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O1CCN(CC1)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(OC)cc2)cc1

InChI:

InChI=1/C18H19N3O5/c1-25-17-7-2-13(12-16(17)21(23)24)18(22)19-14-3-5-15(6-4-14)20-8-10-26-11-9-20/h2-7,12H,8-11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.734 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -4.41437	SlogP: 2.6923	Reactive groups: 0

Topological Properties
Globularity: 0.0220654	Sterimol/B1: 2.30285	Sterimol/B2: 2.84297	Sterimol/B3: 3.57039
Sterimol/B4: 6.71074	Sterimol/L: 19.3979

Surface and Volume Properties
Accessible surface: 599.249	Positive charged surface: 391.461	Negative charged surface: 207.788	Volume: 320.5
Hydrophobic surface: 456.187	Hydrophilic surface: 143.062

Pharmacophoric Properties
Hydrogen bond donors: 1	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.