MMsINC Database Search


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MMsINC code: MMs02193417

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1ccc2c(cccc2)c1\C=N\CC(O)c1ccccc1

InChI:

InChI=1/C19H17NO2/c21-18-11-10-14-6-4-5-9-16(14)17(18)12-20-13-19(22)15-7-2-1-3-8-15/h1-12,19,21-22H,13H2/b20-12+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.083 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.56705	SlogP: 3.7934	Reactive groups: 0

Topological Properties
Globularity: 0.0250947	Sterimol/B1: 3.0234	Sterimol/B2: 3.0272	Sterimol/B3: 4.05633
Sterimol/B4: 5.98584	Sterimol/L: 16.8993

Surface and Volume Properties
Accessible surface: 543.628	Positive charged surface: 313.109	Negative charged surface: 221.378	Volume: 294.875
Hydrophobic surface: 460.706	Hydrophilic surface: 82.922

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.