MMsINC Database Search


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MMsINC code: MMs00603233

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CC)c1ccccc1\C=N\c1cc(ccc1)C(=O)N

InChI:

InChI=1/C16H16N2O2/c1-2-20-15-9-4-3-6-13(15)11-18-14-8-5-7-12(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)=68.2161 kcal/mol

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

Topological Properties
Globularity: 0.0480124	Sterimol/B1: 2.45596	Sterimol/B2: 2.56348	Sterimol/B3: 3.94902
Sterimol/B4: 8.23879	Sterimol/L: 15.3413

Surface and Volume Properties
Accessible surface: 518.457	Positive charged surface: 324.39	Negative charged surface: 194.067	Volume: 267.625
Hydrophobic surface: 378.965	Hydrophilic surface: 139.492

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.