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MMsINC code: MMs02909400

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

Oc1ccc([N+](=O)[O-])cc1\C=N\c1ccc(cc1)C(OCCN(CC)CC)=O

InChI:

InChI=1/C20H23N3O5/c1-3-22(4-2)11-12-28-20(25)15-5-7-17(8-6-15)21-14-16-13-18(23(26)27)9-10-19(16)24/h5-10,13-14,24H,3-4,11-12H2,1-2H3/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.111 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -4.67194	SlogP: 3.5496	Reactive groups: 0

Topological Properties
Globularity: 0.023523	Sterimol/B1: 2.42904	Sterimol/B2: 4.26337	Sterimol/B3: 5.26307
Sterimol/B4: 5.83107	Sterimol/L: 19.9838

Surface and Volume Properties
Accessible surface: 680.849	Positive charged surface: 410.306	Negative charged surface: 270.543	Volume: 363.25
Hydrophobic surface: 471.699	Hydrophilic surface: 209.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02909401
PUBCHEM-ZINC02678791