MMsINC Database Search


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MMsINC code: MMs00492067

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1cc(ccc1O)CC

InChI:

InChI=1/C19H17NO2/c1-2-13-7-9-19(22)17(11-13)20-12-16-15-6-4-3-5-14(15)8-10-18(16)21/h3-12,21-22H,2H2,1H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4102 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.45274	SlogP: 4.56397	Reactive groups: 0

Topological Properties
Globularity: 0.034485	Sterimol/B1: 2.62359	Sterimol/B2: 2.96389	Sterimol/B3: 3.39923
Sterimol/B4: 7.8646	Sterimol/L: 14.7172

Surface and Volume Properties
Accessible surface: 546.586	Positive charged surface: 329.413	Negative charged surface: 206.252	Volume: 292.25
Hydrophobic surface: 432.237	Hydrophilic surface: 114.349

Pharmacophoric Properties
Hydrogen bond donors: 2	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.