MMsINC Database Search


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MMsINC code: MMs00124003

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1cc(N)ccc1O)cc(cc2)C(C)C

InChI:

InChI=1/C16H16N2O2/c1-9(2)10-3-6-15-13(7-10)18-16(20-15)12-8-11(17)4-5-14(12)19/h3-9,19H,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8898 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -5.56384	SlogP: 3.906	Reactive groups: 0

Topological Properties
Globularity: 0.029604	Sterimol/B1: 2.38963	Sterimol/B2: 4.2871	Sterimol/B3: 4.47551
Sterimol/B4: 4.85466	Sterimol/L: 15.9897

Surface and Volume Properties
Accessible surface: 509.826	Positive charged surface: 338.66	Negative charged surface: 171.165	Volume: 262.25
Hydrophobic surface: 336.993	Hydrophilic surface: 172.833

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