MMsINC Database Search


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MMsINC code: MMs03451708

Type: Neutral
Formula: C₂₀H₁₄N₂O₂

SMILES:

Oc1c2nc(ccc2ccc1)\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C20H14N2O2/c23-17-5-1-3-13-7-9-15(21-19(13)17)11-12-16-10-8-14-4-2-6-18(24)20(14)22-16/h1-12,23-24H/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4708 kcal/mol

Physical Properties
Molecular Weight: 314.344 g/mol	logS: -4.39118	SlogP: 4.3646	Reactive groups: 0

Topological Properties
Globularity: 0.00161572	Sterimol/B1: 2.14535	Sterimol/B2: 2.27122	Sterimol/B3: 4.5191
Sterimol/B4: 4.71075	Sterimol/L: 18.3327

Surface and Volume Properties
Accessible surface: 575.815	Positive charged surface: 312.932	Negative charged surface: 251.812	Volume: 300.625
Hydrophobic surface: 443.096	Hydrophilic surface: 132.719

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.