MMsINC Database Search


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MMsINC code: MMs03927720

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CCOC)c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H16N2O2/c1-19-10-11-20-15-9-5-2-6-12(15)16-17-13-7-3-4-8-14(13)18-16/h2-9H,10-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4844 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.68326	SlogP: 3.2551	Reactive groups: 0

Topological Properties
Globularity: 0.0274388	Sterimol/B1: 1.99907	Sterimol/B2: 2.42518	Sterimol/B3: 3.48975
Sterimol/B4: 10.753	Sterimol/L: 12.8715

Surface and Volume Properties
Accessible surface: 506.139	Positive charged surface: 349.767	Negative charged surface: 156.373	Volume: 265.375
Hydrophobic surface: 469.786	Hydrophilic surface: 36.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.