MMsINC Database Search


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MMsINC code: MMs00655680

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O(C(CC)c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C16H16N2O/c1-2-15(19-12-8-4-3-5-9-12)16-17-13-10-6-7-11-14(13)18-16/h3-11,15H,2H2,1H3,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8304 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.98366	SlogP: 4.1885	Reactive groups: 0

Topological Properties
Globularity: 0.0633963	Sterimol/B1: 2.37026	Sterimol/B2: 2.54279	Sterimol/B3: 4.50351
Sterimol/B4: 6.50726	Sterimol/L: 15.4519

Surface and Volume Properties
Accessible surface: 496.277	Positive charged surface: 299.142	Negative charged surface: 197.135	Volume: 255.25
Hydrophobic surface: 437.686	Hydrophilic surface: 58.591

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.