MMsINC Database Search


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MMsINC code: MMs01563422

Type: Neutral
Formula: C₁₉H₂₁N₃O₆

SMILES:

O1CCN(CC1)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H21N3O6/c1-26-17-6-4-14(12-18(17)27-2)20-19(23)13-3-5-15(16(11-13)22(24)25)21-7-9-28-10-8-21/h3-6,11-12H,7-10H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.262 kcal/mol

Physical Properties
Molecular Weight: 387.392 g/mol	logS: -4.46475	SlogP: 2.7009	Reactive groups: 0

Topological Properties
Globularity: 0.0345396	Sterimol/B1: 3.49929	Sterimol/B2: 3.50047	Sterimol/B3: 3.95686
Sterimol/B4: 7.35408	Sterimol/L: 19.1072

Surface and Volume Properties
Accessible surface: 634.574	Positive charged surface: 450.299	Negative charged surface: 184.274	Volume: 347.375
Hydrophobic surface: 489.787	Hydrophilic surface: 144.787

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.