MMsINC Database Search


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MMsINC code: MMs02797769

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

O1CCOc2c1cc(NC(=O)c1nccc3c1cccc3)cc2

InChI:

InChI=1/C18H14N2O3/c21-18(17-14-4-2-1-3-12(14)7-8-19-17)20-13-5-6-15-16(11-13)23-10-9-22-15/h1-8,11H,9-10H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.119 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -4.37713	SlogP: 3.2583	Reactive groups: 0

Topological Properties
Globularity: 0.0189681	Sterimol/B1: 2.59488	Sterimol/B2: 2.83357	Sterimol/B3: 3.11851
Sterimol/B4: 7.04999	Sterimol/L: 16.6006

Surface and Volume Properties
Accessible surface: 532.741	Positive charged surface: 349.907	Negative charged surface: 172.453	Volume: 281.625
Hydrophobic surface: 465.217	Hydrophilic surface: 67.524

Pharmacophoric Properties
Hydrogen bond donors: 1	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.