MMsINC Database Search


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MMsINC code: MMs00281915

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(CC(=O)NCc1cccnc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H16N2O2/c21-18(20-12-14-4-3-9-19-11-14)13-22-17-8-7-15-5-1-2-6-16(15)10-17/h1-11H,12-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7781 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.99547	SlogP: 3.1964	Reactive groups: 0

Topological Properties
Globularity: 0.0234422	Sterimol/B1: 3.41742	Sterimol/B2: 3.49902	Sterimol/B3: 3.73375
Sterimol/B4: 4.77348	Sterimol/L: 19.0929

Surface and Volume Properties
Accessible surface: 571.183	Positive charged surface: 352.271	Negative charged surface: 207.841	Volume: 286.625
Hydrophobic surface: 489.252	Hydrophilic surface: 81.931

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.