MMsINC Database Search


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MMsINC code: MMs00006516

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C16H16N2O2/c1-17(2)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(19)20/h3-12H,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.48 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.9767	SlogP: 3.8312	Reactive groups: 0

Topological Properties
Globularity: 0.00434429	Sterimol/B1: 2.37548	Sterimol/B2: 2.5158	Sterimol/B3: 2.93637
Sterimol/B4: 4.964	Sterimol/L: 18.0375

Surface and Volume Properties
Accessible surface: 522.352	Positive charged surface: 287.401	Negative charged surface: 234.951	Volume: 267.375
Hydrophobic surface: 438.991	Hydrophilic surface: 83.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.