MMsINC Database Search


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MMsINC code: MMs01074518

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CCn1c2c(nc1)cccc2)c1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4586 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.59369	SlogP: 3.3903	Reactive groups: 0

Topological Properties
Globularity: 0.097472	Sterimol/B1: 2.52066	Sterimol/B2: 3.47468	Sterimol/B3: 5.22221
Sterimol/B4: 6.57588	Sterimol/L: 15.2252

Surface and Volume Properties
Accessible surface: 523.8	Positive charged surface: 353.521	Negative charged surface: 170.278	Volume: 268.125
Hydrophobic surface: 482.146	Hydrophilic surface: 41.654

Pharmacophoric Properties
Hydrogen bond donors: 0	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.