MMsINC Database Search


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MMsINC code: MMs02274031

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C(=O)c1c2c(nc(-c3ccccc3)c1C)cccc2)CC

InChI:

InChI=1/C19H17NO2/c1-3-22-19(21)17-13(2)18(14-9-5-4-6-10-14)20-16-12-8-7-11-15(16)17/h4-12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5456 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.23801	SlogP: 4.38692	Reactive groups: 0

Topological Properties
Globularity: 0.0563793	Sterimol/B1: 2.13624	Sterimol/B2: 2.15687	Sterimol/B3: 4.62872
Sterimol/B4: 9.492	Sterimol/L: 14.7674

Surface and Volume Properties
Accessible surface: 544.788	Positive charged surface: 312.663	Negative charged surface: 225.211	Volume: 290.25
Hydrophobic surface: 475.402	Hydrophilic surface: 69.386

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.