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MMsINC code: MMs01642330

Type: Neutral
Formula: C₂₃H₂₁N₃O₅

SMILES:

O1CCN(CC1)c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1Oc1ccccc1

InChI:

InChI=1/C23H21N3O5/c27-23(24-20-8-4-5-9-22(20)31-18-6-2-1-3-7-18)19-16-17(26(28)29)10-11-21(19)25-12-14-30-15-13-25/h1-11,16H,12-15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.801 kcal/mol

Physical Properties
Molecular Weight: 419.437 g/mol	logS: -6.1467	SlogP: 4.476	Reactive groups: 0

Topological Properties
Globularity: 0.0802399	Sterimol/B1: 3.51717	Sterimol/B2: 4.05261	Sterimol/B3: 6.66295
Sterimol/B4: 6.71757	Sterimol/L: 17.0505

Surface and Volume Properties
Accessible surface: 676.88	Positive charged surface: 407.087	Negative charged surface: 269.793	Volume: 381.5
Hydrophobic surface: 552.997	Hydrophilic surface: 123.883

Pharmacophoric Properties
Hydrogen bond donors: 1	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.