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MMsINC code: MMs00807783

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O=C1C(C(=O)c2ccc([N+](=O)[O-])cc2)C(N(CCCC)C1=O)c1ccccc1

InChI:

InChI=1/C21H20N2O5/c1-2-3-13-22-18(14-7-5-4-6-8-14)17(20(25)21(22)26)19(24)15-9-11-16(12-10-15)23(27)28/h4-12,17-18H,2-3,13H2,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2474 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.59537	SlogP: 3.4419	Reactive groups: 0

Topological Properties
Globularity: 0.113152	Sterimol/B1: 2.3426	Sterimol/B2: 3.39887	Sterimol/B3: 5.57353
Sterimol/B4: 9.66499	Sterimol/L: 17.8123

Surface and Volume Properties
Accessible surface: 642.99	Positive charged surface: 316.578	Negative charged surface: 326.412	Volume: 353.25
Hydrophobic surface: 442.446	Hydrophilic surface: 200.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00807786
CHEMBRIDGE-ZINC04870705