MMsINC Database Search


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MMsINC code: MMs01577666

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

O(C(=O)c1ccccc1[N+](=O)[O-])CC(=O)c1cc(n(Cc2ccccc2)c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.731 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -5.388	SlogP: 4.36754	Reactive groups: 0

Topological Properties
Globularity: 0.0854957	Sterimol/B1: 2.3549	Sterimol/B2: 2.71832	Sterimol/B3: 5.88279
Sterimol/B4: 7.19058	Sterimol/L: 18.7231

Surface and Volume Properties
Accessible surface: 654.624	Positive charged surface: 339.335	Negative charged surface: 315.289	Volume: 367
Hydrophobic surface: 510.048	Hydrophilic surface: 144.576

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.