MMsINC Database Search


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MMsINC code: MMs01228771

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(Nc1cc(ccc1)C)c1cc2c(nc1C)cccc2

InChI:

InChI=1/C18H16N2O/c1-12-6-5-8-15(10-12)20-18(21)16-11-14-7-3-4-9-17(14)19-13(16)2/h3-11H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0876 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.73072	SlogP: 4.10394	Reactive groups: 0

Topological Properties
Globularity: 0.0181396	Sterimol/B1: 2.56445	Sterimol/B2: 2.71204	Sterimol/B3: 3.40061
Sterimol/B4: 7.10693	Sterimol/L: 16.4422

Surface and Volume Properties
Accessible surface: 522.028	Positive charged surface: 303.919	Negative charged surface: 213.09	Volume: 278.625
Hydrophobic surface: 479.978	Hydrophilic surface: 42.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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.