MMsINC Database Search


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MMsINC code: MMs02709328

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O=C(NCc1ccccc1)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O3/c1-12(14-7-9-15(10-8-14)18(20)21)16(19)17-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1067 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.35238	SlogP: 3.2811	Reactive groups: 0

Topological Properties
Globularity: 0.0688682	Sterimol/B1: 2.33721	Sterimol/B2: 2.62391	Sterimol/B3: 4.66864
Sterimol/B4: 5.28583	Sterimol/L: 17.729

Surface and Volume Properties
Accessible surface: 537.094	Positive charged surface: 278.863	Negative charged surface: 258.232	Volume: 271.875
Hydrophobic surface: 397.35	Hydrophilic surface: 139.744

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.