MMsINC Database Search


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MMsINC code: MMs00619305

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O=C1N(C(=O)C2C1CC=CC2)c1ccc(cc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C20H16N2O4/c23-19-17-3-1-2-4-18(17)20(24)21(19)15-9-5-13(6-10-15)14-7-11-16(12-8-14)22(25)26/h1-2,5-12,17-18H,3-4H2/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.09 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -5.1652	SlogP: 3.7174	Reactive groups: 0

Topological Properties
Globularity: 0.0322187	Sterimol/B1: 2.93642	Sterimol/B2: 3.22526	Sterimol/B3: 4.28584
Sterimol/B4: 5.04834	Sterimol/L: 18.2902

Surface and Volume Properties
Accessible surface: 564.927	Positive charged surface: 264.861	Negative charged surface: 288.995	Volume: 313.625
Hydrophobic surface: 396.604	Hydrophilic surface: 168.323

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

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.