MMsINC Database Search


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MMsINC code: MMs00117471

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CC(=O)NCc1ccncc1)c1cc(ccc1C)C

InChI:

InChI=1/C16H18N2O2/c1-12-3-4-13(2)15(9-12)20-11-16(19)18-10-14-5-7-17-8-6-14/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)=61.4224 kcal/mol

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

Topological Properties
Globularity: 0.0434341	Sterimol/B1: 1.969	Sterimol/B2: 3.62221	Sterimol/B3: 3.62249
Sterimol/B4: 7.73788	Sterimol/L: 16.2436

Surface and Volume Properties
Accessible surface: 553.996	Positive charged surface: 381.191	Negative charged surface: 172.805	Volume: 274.375
Hydrophobic surface: 480.542	Hydrophilic surface: 73.454

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.