MMsINC Database Search


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MMsINC code: MMs03294910

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\CCc1ccccc1

InChI:

InChI=1/C16H16N2O2/c19-15-11-5-4-10-14(15)16(20)18-17-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-12,19H,6,9H2,(H,18,20)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0878 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.11959	SlogP: 2.74057	Reactive groups: 0

Topological Properties
Globularity: 0.0184015	Sterimol/B1: 2.96821	Sterimol/B2: 3.01918	Sterimol/B3: 3.70435
Sterimol/B4: 4.58716	Sterimol/L: 18.6181

Surface and Volume Properties
Accessible surface: 541.776	Positive charged surface: 318.604	Negative charged surface: 223.172	Volume: 269.125
Hydrophobic surface: 427.493	Hydrophilic surface: 114.283

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.