MMsINC Database Search


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MMsINC code: MMs02098252

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(C)c1ccc(NC(=O)N\C=C\c2ccccc2)cc1

InChI:

InChI=1/C16H16N2O2/c1-20-15-9-7-14(8-10-15)18-16(19)17-12-11-13-5-3-2-4-6-13/h2-12H,1H3,(H2,17,18,19)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1348 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.51904	SlogP: 3.4876	Reactive groups: 0

Topological Properties
Globularity: 0.0103471	Sterimol/B1: 2.53134	Sterimol/B2: 3.20608	Sterimol/B3: 3.68741
Sterimol/B4: 4.3456	Sterimol/L: 19.1426

Surface and Volume Properties
Accessible surface: 534.467	Positive charged surface: 324.533	Negative charged surface: 209.934	Volume: 268
Hydrophobic surface: 456.138	Hydrophilic surface: 78.329

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