MMsINC Database Search


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MMsINC code: MMs00870348

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)-c1ccccc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.308 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -5.27931	SlogP: 4.4686	Reactive groups: 0

Topological Properties
Globularity: 0.0102555	Sterimol/B1: 2.46761	Sterimol/B2: 2.50196	Sterimol/B3: 4.66712
Sterimol/B4: 8.61326	Sterimol/L: 15.2501

Surface and Volume Properties
Accessible surface: 563.858	Positive charged surface: 330.98	Negative charged surface: 220.95	Volume: 294.75
Hydrophobic surface: 490.127	Hydrophilic surface: 73.731

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.