MMsINC Database Search


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MMsINC code: MMs02648970

Type: Neutral
Formula: C₁₉H₁₅NO₂

SMILES:

Oc1ccc(cc1)C1Nc2c(c3c(cc2)cccc3)C(=O)C1

InChI:

InChI=1/C19H15NO2/c21-14-8-5-13(6-9-14)17-11-18(22)19-15-4-2-1-3-12(15)7-10-16(19)20-17/h1-10,17,20-21H,11H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.932 kcal/mol

Physical Properties
Molecular Weight: 289.334 g/mol	logS: -4.80084	SlogP: 4.3805	Reactive groups: 0

Topological Properties
Globularity: 0.245737	Sterimol/B1: 3.59214	Sterimol/B2: 4.08559	Sterimol/B3: 5.33962
Sterimol/B4: 5.93728	Sterimol/L: 13.5378

Surface and Volume Properties
Accessible surface: 489.073	Positive charged surface: 287.43	Negative charged surface: 195.642	Volume: 276.125
Hydrophobic surface: 386.742	Hydrophilic surface: 102.331

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