MMsINC Database Search


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MMsINC code: MMs03014051

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(CC(=O)c1cc(n(c1C)-c1ccccc1)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H18N2O4/c1-14-12-17(15(2)21(14)16-8-4-3-5-9-16)19(23)13-26-20-11-7-6-10-18(20)22(24)25/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.757 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.11261	SlogP: 4.26404	Reactive groups: 0

Topological Properties
Globularity: 0.0256749	Sterimol/B1: 2.19675	Sterimol/B2: 3.10183	Sterimol/B3: 3.59272
Sterimol/B4: 7.62221	Sterimol/L: 18.6947

Surface and Volume Properties
Accessible surface: 604.193	Positive charged surface: 315.775	Negative charged surface: 288.418	Volume: 330.5
Hydrophobic surface: 495.087	Hydrophilic surface: 109.106

Pharmacophoric Properties
Hydrogen bond donors: 0	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.