MMsINC Database Search


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MMsINC code: MMs02145842

Type: Neutral
Formula: C₂₀H₁₄N₂O

SMILES:

O=C(Nc1ccccc1)c1cc(cnc1)C#Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1863 kcal/mol

Physical Properties
Molecular Weight: 298.345 g/mol	logS: -4.76643	SlogP: 3.73371	Reactive groups: 0

Topological Properties
Globularity: 0.00682168	Sterimol/B1: 2.62319	Sterimol/B2: 2.8588	Sterimol/B3: 3.40126
Sterimol/B4: 6.33024	Sterimol/L: 19.388

Surface and Volume Properties
Accessible surface: 588.48	Positive charged surface: 328.258	Negative charged surface: 260.222	Volume: 299.625
Hydrophobic surface: 536.218	Hydrophilic surface: 52.262

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.