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MMsINC code: MMs00821081

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

OCCN(Cc1cc([N+](=O)[O-])ccc1)Cc1ccccc1

InChI:

InChI=1/C16H18N2O3/c19-10-9-17(12-14-5-2-1-3-6-14)13-15-7-4-8-16(11-15)18(20)21/h1-8,11,19H,9-10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.046 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.61192	SlogP: 3.1221	Reactive groups: 0

Topological Properties
Globularity: 0.234055	Sterimol/B1: 2.71767	Sterimol/B2: 3.44794	Sterimol/B3: 5.16271
Sterimol/B4: 7.20657	Sterimol/L: 14.0322

Surface and Volume Properties
Accessible surface: 516.931	Positive charged surface: 297.622	Negative charged surface: 219.308	Volume: 279.625
Hydrophobic surface: 381.71	Hydrophilic surface: 135.221

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

MMs00821082
CHEMBRIDGE-ZINC04988972