MMsINC Database Search


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MMsINC code: MMs02663446

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(CC(=O)Nc1ncc(cc1)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C18H16N2O2/c1-13-9-10-17(19-11-13)20-18(21)12-22-16-8-4-6-14-5-2-3-7-15(14)16/h2-11H,12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5779 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.52316	SlogP: 3.56072	Reactive groups: 0

Topological Properties
Globularity: 0.00408578	Sterimol/B1: 2.22142	Sterimol/B2: 2.52705	Sterimol/B3: 3.92732
Sterimol/B4: 6.14376	Sterimol/L: 17.9402

Surface and Volume Properties
Accessible surface: 556.343	Positive charged surface: 338.201	Negative charged surface: 208.469	Volume: 287.625
Hydrophobic surface: 490.816	Hydrophilic surface: 65.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.