MMsINC Database Search


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MMsINC code: MMs00627443

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O=C(N(C)c1ccccc1)C(C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O3/c1-12(13-8-10-15(11-9-13)18(20)21)16(19)17(2)14-6-4-3-5-7-14/h3-12H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.509 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.30235	SlogP: 3.3613	Reactive groups: 0

Topological Properties
Globularity: 0.110426	Sterimol/B1: 2.18163	Sterimol/B2: 2.5615	Sterimol/B3: 4.39872
Sterimol/B4: 6.51379	Sterimol/L: 15.5317

Surface and Volume Properties
Accessible surface: 514.646	Positive charged surface: 271.552	Negative charged surface: 243.094	Volume: 272.75
Hydrophobic surface: 395.456	Hydrophilic surface: 119.19

Pharmacophoric Properties
Hydrogen bond donors: 0	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.