MMsINC Database Search


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MMsINC code: MMs02932601

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(CCCCOc1c2nc(ccc2ccc1)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H20N2O4/c1-15-11-12-16-7-6-10-19(20(16)21-15)26-14-5-4-13-25-18-9-3-2-8-17(18)22(23)24/h2-3,6-12H,4-5,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.898 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -5.37568	SlogP: 4.68942	Reactive groups: 0

Topological Properties
Globularity: 0.00645173	Sterimol/B1: 1.969	Sterimol/B2: 2.37965	Sterimol/B3: 2.51204
Sterimol/B4: 8.83039	Sterimol/L: 19.3609

Surface and Volume Properties
Accessible surface: 646.584	Positive charged surface: 374.433	Negative charged surface: 266.559	Volume: 334.375
Hydrophobic surface: 550.578	Hydrophilic surface: 96.006

Pharmacophoric Properties
Hydrogen bond donors: 0	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.