MMsINC Database Search


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MMsINC code: MMs00603366

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CC)c1ccccc1\C=N\c1ccc(cc1)C(=O)N

InChI:

InChI=1/C16H16N2O2/c1-2-20-15-6-4-3-5-13(15)11-18-14-9-7-12(8-10-14)16(17)19/h3-11H,2H2,1H3,(H2,17,19)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2537 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.93933	SlogP: 2.9348	Reactive groups: 0

Topological Properties
Globularity: 0.0328395	Sterimol/B1: 2.34698	Sterimol/B2: 2.35186	Sterimol/B3: 3.44111
Sterimol/B4: 8.53357	Sterimol/L: 15.9934

Surface and Volume Properties
Accessible surface: 518.634	Positive charged surface: 325.583	Negative charged surface: 193.052	Volume: 267.75
Hydrophobic surface: 379.052	Hydrophilic surface: 139.582

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.