MMsINC Database Search


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MMsINC code: MMs02335434

Type: Neutral
Formula: C₂₀H₁₄N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\c1ccccc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.539 kcal/mol

Physical Properties
Molecular Weight: 298.345 g/mol	logS: -6.38573	SlogP: 4.4265	Reactive groups: 0

Topological Properties
Globularity: 0.118595	Sterimol/B1: 2.54333	Sterimol/B2: 3.30731	Sterimol/B3: 3.78595
Sterimol/B4: 9.436	Sterimol/L: 13.4138

Surface and Volume Properties
Accessible surface: 531.524	Positive charged surface: 299.168	Negative charged surface: 229.514	Volume: 291.25
Hydrophobic surface: 465.326	Hydrophilic surface: 66.198

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.