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MMsINC code: MMs02303094

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

O1CCN(CC1)Cc1c2c(ccc1OC(=O)c1ccc([N+](=O)[O-])cc1)cccc2

InChI:

InChI=1/C22H20N2O5/c25-22(17-5-8-18(9-6-17)24(26)27)29-21-10-7-16-3-1-2-4-19(16)20(21)15-23-11-13-28-14-12-23/h1-10H,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.287 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -6.32998	SlogP: 4.0658	Reactive groups: 0

Topological Properties
Globularity: 0.118013	Sterimol/B1: 3.20174	Sterimol/B2: 3.34263	Sterimol/B3: 4.38081
Sterimol/B4: 8.38151	Sterimol/L: 17.7

Surface and Volume Properties
Accessible surface: 634.978	Positive charged surface: 350.946	Negative charged surface: 274.056	Volume: 358.625
Hydrophobic surface: 509.374	Hydrophilic surface: 125.604

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02303095
NCID-ZINC01666968