MMsINC Database Search


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MMsINC code: MMs00118897

Type: Neutral
Formula: C₁₉H₁₄N₂O

SMILES:

o1cccc1-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C19H14N2O/c1-3-8-14(9-4-1)17-18(15-10-5-2-6-11-15)21-19(20-17)16-12-7-13-22-16/h1-13H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1108 kcal/mol

Physical Properties
Molecular Weight: 286.334 g/mol	logS: -7.03257	SlogP: 5.0037	Reactive groups: 0

Topological Properties
Globularity: 0.045797	Sterimol/B1: 2.82486	Sterimol/B2: 2.84099	Sterimol/B3: 3.35072
Sterimol/B4: 9.24226	Sterimol/L: 14.0797

Surface and Volume Properties
Accessible surface: 537.136	Positive charged surface: 291.393	Negative charged surface: 245.743	Volume: 282.875
Hydrophobic surface: 500.474	Hydrophilic surface: 36.662

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.