MMsINC Database Search


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MMsINC code: MMs00104822

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

o1c(ccc1\C=N\c1ccc(OC)cc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H17NO2/c1-14-3-5-15(6-4-14)19-12-11-18(22-19)13-20-16-7-9-17(21-2)10-8-16/h3-13H,1-2H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5807 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.98067	SlogP: 5.01422	Reactive groups: 0

Topological Properties
Globularity: 0.0156687	Sterimol/B1: 2.63241	Sterimol/B2: 2.73107	Sterimol/B3: 3.37342
Sterimol/B4: 6.54467	Sterimol/L: 20.0718

Surface and Volume Properties
Accessible surface: 583.573	Positive charged surface: 363.172	Negative charged surface: 220.4	Volume: 296.875
Hydrophobic surface: 546.805	Hydrophilic surface: 36.768

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.