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MMsINC code: MMs02377064

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(Cc1ccccc1)c1c([N+](=O)[O-])c(ccc1C)C(OCCN(CC)CC)=O

InChI:

InChI=1/C21H26N2O5/c1-4-22(5-2)13-14-27-21(24)18-12-11-16(3)20(19(18)23(25)26)28-15-17-9-7-6-8-10-17/h6-12H,4-5,13-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.903 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -5.0879	SlogP: 4.24722	Reactive groups: 0

Topological Properties
Globularity: 0.0274562	Sterimol/B1: 2.78117	Sterimol/B2: 3.06362	Sterimol/B3: 4.18952
Sterimol/B4: 7.06304	Sterimol/L: 19.8554

Surface and Volume Properties
Accessible surface: 675.543	Positive charged surface: 415.15	Negative charged surface: 260.393	Volume: 379.75
Hydrophobic surface: 538.785	Hydrophilic surface: 136.758

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

MMs02377065
NCID-ZINC01873308