MMsINC Database Search


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MMsINC code: MMs00722916

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

O(Cc1ccccc1)c1ccc(cc1OCC)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C22H20N2O5/c1-2-28-21-13-17(11-12-20(21)29-15-16-7-4-3-5-8-16)22(25)23-18-9-6-10-19(14-18)24(26)27/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)=124.967 kcal/mol

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

Topological Properties
Globularity: 0.0355234	Sterimol/B1: 2.41372	Sterimol/B2: 2.94824	Sterimol/B3: 4.34907
Sterimol/B4: 9.06504	Sterimol/L: 20.8539

Surface and Volume Properties
Accessible surface: 694.282	Positive charged surface: 374.293	Negative charged surface: 319.99	Volume: 364.875
Hydrophobic surface: 539.716	Hydrophilic surface: 154.566

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.