MMsINC Database Search


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MMsINC code: MMs01562918

Type: Neutral
Formula: C₂₀H₂₁N₃O₅

SMILES:

O1CCOc2c1cc(NC(=O)c1cc([N+](=O)[O-])c(N3CCCCC3)cc1)cc2

InChI:

InChI=1/C20H21N3O5/c24-20(21-15-5-7-18-19(13-15)28-11-10-27-18)14-4-6-16(17(12-14)23(25)26)22-8-2-1-3-9-22/h4-7,12-13H,1-3,8-11H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.326 kcal/mol

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -5.07626	SlogP: 3.6086	Reactive groups: 0

Topological Properties
Globularity: 0.0320712	Sterimol/B1: 3.49774	Sterimol/B2: 3.50602	Sterimol/B3: 3.88809
Sterimol/B4: 6.39044	Sterimol/L: 20.2262

Surface and Volume Properties
Accessible surface: 621.01	Positive charged surface: 412.577	Negative charged surface: 208.433	Volume: 347.375
Hydrophobic surface: 490.109	Hydrophilic surface: 130.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.