MMsINC Database Search


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MMsINC code: MMs00619651

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)NCc1ncccc1

InChI:

InChI=1/C16H16N2O2/c1-20-15-8-5-13(6-9-15)7-10-16(19)18-12-14-4-2-3-11-17-14/h2-11H,12H2,1H3,(H,18,19)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8586 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -2.74989	SlogP: 2.6862	Reactive groups: 0

Topological Properties
Globularity: 0.0283699	Sterimol/B1: 1.969	Sterimol/B2: 3.40412	Sterimol/B3: 3.81971
Sterimol/B4: 6.56836	Sterimol/L: 17.7078

Surface and Volume Properties
Accessible surface: 550.628	Positive charged surface: 356.488	Negative charged surface: 194.14	Volume: 269
Hydrophobic surface: 471.437	Hydrophilic surface: 79.191

Pharmacophoric Properties
Hydrogen bond donors: 1	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.