MMsINC Database Search


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MMsINC code: MMs03467819

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)/C(=N\NC(=O)c1ccc(cc1)C)/C

InChI:

InChI=1/C16H16N2O2/c1-11-3-5-14(6-4-11)16(20)18-17-12(2)13-7-9-15(19)10-8-13/h3-10,19H,1-2H3,(H,18,20)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.419 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.95628	SlogP: 2.85462	Reactive groups: 0

Topological Properties
Globularity: 0.0331207	Sterimol/B1: 2.5199	Sterimol/B2: 3.23747	Sterimol/B3: 4.41924
Sterimol/B4: 6.23824	Sterimol/L: 14.1322

Surface and Volume Properties
Accessible surface: 511.887	Positive charged surface: 291.345	Negative charged surface: 220.542	Volume: 266.75
Hydrophobic surface: 398.377	Hydrophilic surface: 113.51

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.