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MMsINC code: MMs01642696

Type: Neutral
Formula: C₂₃H₂₁N₃O₅

SMILES:

O1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(Oc2ccccc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.872 kcal/mol

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

Topological Properties
Globularity: 0.0417895	Sterimol/B1: 3.11191	Sterimol/B2: 3.25213	Sterimol/B3: 4.75327
Sterimol/B4: 7.82152	Sterimol/L: 19.3078

Surface and Volume Properties
Accessible surface: 690.291	Positive charged surface: 412.279	Negative charged surface: 278.012	Volume: 383.625
Hydrophobic surface: 561.862	Hydrophilic surface: 128.429

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.