MMsINC Database Search


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MMsINC code: MMs00596785

Type: Neutral
Formula: C₂₀H₁₆N₂O

SMILES:

OC(c1ccccc1)c1nc2c(n1-c1ccccc1)cccc2

InChI:

InChI=1/C20H16N2O/c23-19(15-9-3-1-4-10-15)20-21-17-13-7-8-14-18(17)22(20)16-11-5-2-6-12-16/h1-14,19,23H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.436 kcal/mol

Physical Properties
Molecular Weight: 300.361 g/mol	logS: -4.89319	SlogP: 4.2027	Reactive groups: 0

Topological Properties
Globularity: 0.164943	Sterimol/B1: 2.21443	Sterimol/B2: 5.324	Sterimol/B3: 5.66589
Sterimol/B4: 7.17912	Sterimol/L: 13.1658

Surface and Volume Properties
Accessible surface: 532.103	Positive charged surface: 279.417	Negative charged surface: 252.686	Volume: 299.25
Hydrophobic surface: 474.927	Hydrophilic surface: 57.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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.