MMsINC Database Search


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MMsINC code: MMs03234201

Type: Neutral
Formula: C₂₀H₁₄N₂O

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1c2ncccc2ccc1

InChI:

InChI=1/C20H14N2O/c23-19-11-10-14-5-1-2-8-16(14)17(19)13-22-18-9-3-6-15-7-4-12-21-20(15)18/h1-13,23H/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.432 kcal/mol

Physical Properties
Molecular Weight: 298.345 g/mol	logS: -5.41409	SlogP: 4.8442	Reactive groups: 0

Topological Properties
Globularity: 0.0527849	Sterimol/B1: 2.32886	Sterimol/B2: 3.33859	Sterimol/B3: 4.13768
Sterimol/B4: 6.29366	Sterimol/L: 15.6292

Surface and Volume Properties
Accessible surface: 539.655	Positive charged surface: 314.354	Negative charged surface: 209.193	Volume: 291.625
Hydrophobic surface: 482.347	Hydrophilic surface: 57.308

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.