MMsINC Database Search


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MMsINC code: MMs00665354

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)N1CCN(CC1)c1ccc(OC)cc1

InChI:

InChI=1/C19H21N3O5/c1-26-16-6-4-15(5-7-16)20-9-11-21(12-10-20)19(23)14-3-8-18(27-2)17(13-14)22(24)25/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.826 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -4.1866	SlogP: 2.5744	Reactive groups: 0

Topological Properties
Globularity: 0.0821297	Sterimol/B1: 2.69193	Sterimol/B2: 3.63888	Sterimol/B3: 5.72422
Sterimol/B4: 6.03792	Sterimol/L: 19.3156

Surface and Volume Properties
Accessible surface: 620.981	Positive charged surface: 414.881	Negative charged surface: 206.099	Volume: 337.75
Hydrophobic surface: 487.948	Hydrophilic surface: 133.033

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: no related molecules available.