MMsINC Database Search


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MMsINC code: MMs01562816

Type: Neutral
Formula: C₁₉H₂₁N₃O₆

SMILES:

O1CCN(CC1)c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(OC)cc1OC

InChI:

InChI=1/C19H21N3O6/c1-26-14-4-5-16(18(12-14)27-2)20-19(23)15-11-13(22(24)25)3-6-17(15)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)=199.277 kcal/mol

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

Topological Properties
Globularity: 0.0698845	Sterimol/B1: 2.67103	Sterimol/B2: 2.76768	Sterimol/B3: 4.69578
Sterimol/B4: 9.71297	Sterimol/L: 14.834

Surface and Volume Properties
Accessible surface: 632.592	Positive charged surface: 445.566	Negative charged surface: 187.026	Volume: 347.5
Hydrophobic surface: 493.69	Hydrophilic surface: 138.902

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.