MMsINC Database Search


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MMsINC code: MMs03874160

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O(CC(=O)Nc1c(cccc1C)C(C)C)c1cccnc1[N+](=O)[O-]

InChI:

InChI=1/C17H19N3O4/c1-11(2)13-7-4-6-12(3)16(13)19-15(21)10-24-14-8-5-9-18-17(14)20(22)23/h4-9,11H,10H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.709 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -4.62642	SlogP: 3.43912	Reactive groups: 0

Topological Properties
Globularity: 0.110028	Sterimol/B1: 2.37231	Sterimol/B2: 2.83841	Sterimol/B3: 5.78468
Sterimol/B4: 7.97903	Sterimol/L: 16.0224

Surface and Volume Properties
Accessible surface: 576.4	Positive charged surface: 337.61	Negative charged surface: 238.79	Volume: 307.125
Hydrophobic surface: 406.159	Hydrophilic surface: 170.241

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.