MMsINC Database Search


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MMsINC code: MMs00182575

Type: Neutral
Formula: C₂₁H₂₁N₃O₆

SMILES:

O1CCN(CC1)C(=O)/C(/NC(=O)c1ccc([N+](=O)[O-])cc1)=C\c1ccc(OC)
cc1

InChI:

InChI=1/C21H21N3O6/c1-29-18-8-2-15(3-9-18)14-19(21(26)23-10-12-30-13-11-23)22-20(25)16-4-6-17(7-5-16)24(27)28/h2-9,14H,10-13H2,1H3,(H,22,25)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.349 kcal/mol

Physical Properties
Molecular Weight: 411.414 g/mol	logS: -5.06895	SlogP: 2.2331	Reactive groups: 0

Topological Properties
Globularity: 0.069165	Sterimol/B1: 2.96015	Sterimol/B2: 3.99994	Sterimol/B3: 4.55567
Sterimol/B4: 7.59676	Sterimol/L: 20.2676

Surface and Volume Properties
Accessible surface: 642.056	Positive charged surface: 398.21	Negative charged surface: 243.846	Volume: 371.375
Hydrophobic surface: 498.852	Hydrophilic surface: 143.204

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: no related molecules available.