MMsINC Database Search


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MMsINC code: MMs02699112

Type: Neutral
Formula: C₂₀H₁₄N₂O

SMILES:

o1c2c(nc1-c1ccc(\N=C\c3ccccc3)cc1)cccc2

InChI:

InChI=1/C20H14N2O/c1-2-6-15(7-3-1)14-21-17-12-10-16(11-13-17)20-22-18-8-4-5-9-19(18)23-20/h1-14H/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0887 kcal/mol

Physical Properties
Molecular Weight: 298.345 g/mol	logS: -6.62529	SlogP: 5.2454	Reactive groups: 0

Topological Properties
Globularity: 0.0104898	Sterimol/B1: 2.67868	Sterimol/B2: 2.77877	Sterimol/B3: 3.99845
Sterimol/B4: 4.01475	Sterimol/L: 20.0632

Surface and Volume Properties
Accessible surface: 577.11	Positive charged surface: 320.291	Negative charged surface: 256.819	Volume: 294.75
Hydrophobic surface: 521.671	Hydrophilic surface: 55.439

Pharmacophoric Properties
Hydrogen bond donors: 0	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.