MMsINC Database Search


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MMsINC code: MMs00500061

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

o1cccc1-c1nc2c(n1CCc1ccccc1)cccc2

InChI:

InChI=1/C19H16N2O/c1-2-7-15(8-3-1)12-13-21-17-10-5-4-9-16(17)20-19(21)18-11-6-14-22-18/h1-11,14H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4334 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -5.78107	SlogP: 4.80537	Reactive groups: 0

Topological Properties
Globularity: 0.0296553	Sterimol/B1: 2.63302	Sterimol/B2: 2.87906	Sterimol/B3: 4.05394
Sterimol/B4: 8.60279	Sterimol/L: 14.6714

Surface and Volume Properties
Accessible surface: 530.835	Positive charged surface: 284.392	Negative charged surface: 246.443	Volume: 291
Hydrophobic surface: 508.901	Hydrophilic surface: 21.934

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.