MMsINC Database Search


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MMsINC code: MMs03432678

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CCC)c1ccc(cc1)-c1ccccc1/C(=N\O)/N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4411 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -4.45796	SlogP: 3.2369	Reactive groups: 0

Topological Properties
Globularity: 0.0494141	Sterimol/B1: 2.52472	Sterimol/B2: 4.22987	Sterimol/B3: 4.539
Sterimol/B4: 4.85047	Sterimol/L: 16.5366

Surface and Volume Properties
Accessible surface: 509.673	Positive charged surface: 330.948	Negative charged surface: 176.766	Volume: 269.875
Hydrophobic surface: 379.369	Hydrophilic surface: 130.304

Pharmacophoric Properties
Hydrogen bond donors: 2	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.