MMsINC Database Search


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MMsINC code: MMs00420465

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(=O)Nc1ccc(OCC)cc1[N+](=O)[O-]

InChI:

InChI=1/C22H20N2O5/c1-2-28-19-11-12-20(21(14-19)24(26)27)23-22(25)17-9-6-10-18(13-17)29-15-16-7-4-3-5-8-16/h3-14H,2,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.874 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -6.34097	SlogP: 5.0912	Reactive groups: 0

Topological Properties
Globularity: 0.0224932	Sterimol/B1: 2.54123	Sterimol/B2: 3.53099	Sterimol/B3: 3.92116
Sterimol/B4: 8.12786	Sterimol/L: 21.2842

Surface and Volume Properties
Accessible surface: 684.108	Positive charged surface: 372.461	Negative charged surface: 311.647	Volume: 363
Hydrophobic surface: 544.354	Hydrophilic surface: 139.754

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.