MMsINC Database Search


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MMsINC code: MMs02431316

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(C)c1cc(ccc1)/C(=N/NC(=O)c1ccccc1)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.914 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.89469	SlogP: 2.8492	Reactive groups: 0

Topological Properties
Globularity: 0.0390877	Sterimol/B1: 2.35766	Sterimol/B2: 2.58208	Sterimol/B3: 3.45287
Sterimol/B4: 8.13565	Sterimol/L: 15.4627

Surface and Volume Properties
Accessible surface: 514.466	Positive charged surface: 312.586	Negative charged surface: 201.88	Volume: 266.875
Hydrophobic surface: 444.575	Hydrophilic surface: 69.891

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.