MMsINC Database Search


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MMsINC code: MMs01504149

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1NC(=O)c1cccc([N+](=O)[O-])c1C)C(C)(C)C

InChI:

InChI=1/C19H22N2O4/c1-12-14(7-6-8-16(12)21(23)24)18(22)20-15-11-13(19(2,3)4)9-10-17(15)25-5/h6-11H,1-5H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.512 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -6.37553	SlogP: 4.46162	Reactive groups: 0

Topological Properties
Globularity: 0.0563072	Sterimol/B1: 2.57683	Sterimol/B2: 2.94142	Sterimol/B3: 4.54591
Sterimol/B4: 8.97729	Sterimol/L: 15.9369

Surface and Volume Properties
Accessible surface: 590.452	Positive charged surface: 360.576	Negative charged surface: 229.876	Volume: 327
Hydrophobic surface: 442.351	Hydrophilic surface: 148.101

Pharmacophoric Properties
Hydrogen bond donors: 1	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.