MMsINC Database Search


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MMsINC code: MMs03755665

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O=C1N(C(=O)C2C1CC(CC2)c1ccccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C20H18N2O4/c23-19-17-10-9-14(13-5-2-1-3-6-13)11-18(17)20(24)21(19)15-7-4-8-16(12-15)22(25)26/h1-8,12,14,17-18H,9-11H2/t14-,17+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.948 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.4053	SlogP: 3.6681	Reactive groups: 0

Topological Properties
Globularity: 0.137639	Sterimol/B1: 2.35737	Sterimol/B2: 3.27109	Sterimol/B3: 6.11903
Sterimol/B4: 6.38796	Sterimol/L: 15.5507

Surface and Volume Properties
Accessible surface: 553.282	Positive charged surface: 279.965	Negative charged surface: 273.317	Volume: 316.5
Hydrophobic surface: 410.367	Hydrophilic surface: 142.915

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.