MMsINC Database Search


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MMsINC code: MMs02126913

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(C)c1cc(ccc1OC)\C=N\Cc1ccccc1

InChI:

InChI=1/C16H17NO2/c1-18-15-9-8-14(10-16(15)19-2)12-17-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5144 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.35442	SlogP: 3.5893	Reactive groups: 0

Topological Properties
Globularity: 0.0752668	Sterimol/B1: 1.969	Sterimol/B2: 3.38903	Sterimol/B3: 4.50113
Sterimol/B4: 7.58597	Sterimol/L: 15.0207

Surface and Volume Properties
Accessible surface: 534.702	Positive charged surface: 384.077	Negative charged surface: 150.625	Volume: 266.375
Hydrophobic surface: 491.115	Hydrophilic surface: 43.587

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.