MMsINC Database Search


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MMsINC code: MMs03298353

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)N\N=C\C(C)c1ccccc1

InChI:

InChI=1/C16H16N2O2/c1-12(13-5-3-2-4-6-13)11-17-18-16(20)14-7-9-15(19)10-8-14/h2-12,19H,1H3,(H,18,20)/b17-11+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1539 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.43944	SlogP: 2.9115	Reactive groups: 0

Topological Properties
Globularity: 0.0855745	Sterimol/B1: 2.17108	Sterimol/B2: 2.22276	Sterimol/B3: 6.00341
Sterimol/B4: 6.04905	Sterimol/L: 16.4876

Surface and Volume Properties
Accessible surface: 539.873	Positive charged surface: 308.342	Negative charged surface: 231.532	Volume: 268.625
Hydrophobic surface: 397.01	Hydrophilic surface: 142.863

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