MMsINC Database Search


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MMsINC code: MMs00093445

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CC(=O)NCc1ccncc1)c1cccc(C)c1C

InChI:

InChI=1/C16H18N2O2/c1-12-4-3-5-15(13(12)2)20-11-16(19)18-10-14-6-8-17-9-7-14/h3-9H,10-11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8999 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.75198	SlogP: 2.66004	Reactive groups: 0

Topological Properties
Globularity: 0.0383385	Sterimol/B1: 3.51642	Sterimol/B2: 3.61742	Sterimol/B3: 3.6273
Sterimol/B4: 5.28883	Sterimol/L: 17.3889

Surface and Volume Properties
Accessible surface: 545.022	Positive charged surface: 370.159	Negative charged surface: 174.864	Volume: 274.5
Hydrophobic surface: 471.616	Hydrophilic surface: 73.406

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.