MMsINC Database Search


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MMsINC code: MMs02703884

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

o1c(C)c(cc1C)\C=N\c1ccc(Oc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9844 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.31776	SlogP: 5.43934	Reactive groups: 0

Topological Properties
Globularity: 0.0275072	Sterimol/B1: 2.44652	Sterimol/B2: 2.81602	Sterimol/B3: 3.55593
Sterimol/B4: 6.3026	Sterimol/L: 18.487

Surface and Volume Properties
Accessible surface: 573.219	Positive charged surface: 331.431	Negative charged surface: 241.787	Volume: 297.5
Hydrophobic surface: 548.144	Hydrophilic surface: 25.075

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.