MMsINC Database Search


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MMsINC code: MMs01683099

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O=C(Nc1cccc([N+](=O)[O-])c1C)CC(NC(=O)C)c1ccccc1

InChI:

InChI=1/C18H19N3O4/c1-12-15(9-6-10-17(12)21(24)25)20-18(23)11-16(19-13(2)22)14-7-4-3-5-8-14/h3-10,16H,11H2,1-2H3,(H,19,22)(H,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.111 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.36742	SlogP: 3.20472	Reactive groups: 0

Topological Properties
Globularity: 0.0540885	Sterimol/B1: 1.969	Sterimol/B2: 3.3837	Sterimol/B3: 4.01879
Sterimol/B4: 8.31698	Sterimol/L: 17.3305

Surface and Volume Properties
Accessible surface: 592.661	Positive charged surface: 314.755	Negative charged surface: 277.906	Volume: 319.125
Hydrophobic surface: 455.539	Hydrophilic surface: 137.122

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.