MMsINC Database Search


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MMsINC code: MMs00282951

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CCC)c1cc(ccc1)C(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0964 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.62013	SlogP: 3.0668	Reactive groups: 0

Topological Properties
Globularity: 0.0284485	Sterimol/B1: 3.48022	Sterimol/B2: 3.75055	Sterimol/B3: 4.13192
Sterimol/B4: 4.3846	Sterimol/L: 19.0638

Surface and Volume Properties
Accessible surface: 553.044	Positive charged surface: 372.882	Negative charged surface: 180.162	Volume: 274.375
Hydrophobic surface: 462.263	Hydrophilic surface: 90.781

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.