MMsINC Database Search


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MMsINC code: MMs00094696

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

OC(c1ccccc1)c1nc2c(n1CC)cccc2

InChI:

InChI=1/C16H16N2O/c1-2-18-14-11-7-6-10-13(14)17-16(18)15(19)12-8-4-3-5-9-12/h3-11,15,19H,2H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7201 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.39654	SlogP: 3.4998	Reactive groups: 0

Topological Properties
Globularity: 0.160711	Sterimol/B1: 2.55871	Sterimol/B2: 3.15924	Sterimol/B3: 4.9064
Sterimol/B4: 7.46873	Sterimol/L: 13.2018

Surface and Volume Properties
Accessible surface: 473.314	Positive charged surface: 272.779	Negative charged surface: 200.535	Volume: 257.125
Hydrophobic surface: 394.783	Hydrophilic surface: 78.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.