MMsINC Database Search


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MMsINC code: MMs01407787

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(=O)Nc1c(cccc1C)C(C)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H20N2O4/c1-12(2)14-8-6-7-13(3)18(14)19-17(21)11-24-16-10-5-4-9-15(16)20(22)23/h4-10,12H,11H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.203 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -5.5733	SlogP: 4.04412	Reactive groups: 0

Topological Properties
Globularity: 0.108979	Sterimol/B1: 2.36507	Sterimol/B2: 2.93268	Sterimol/B3: 5.81956
Sterimol/B4: 7.97374	Sterimol/L: 16.0016

Surface and Volume Properties
Accessible surface: 583.87	Positive charged surface: 324.414	Negative charged surface: 259.455	Volume: 314.375
Hydrophobic surface: 440.807	Hydrophilic surface: 143.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.