MMsINC Database Search


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MMsINC code: MMs00504282

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)Nc1c2ncccc2ccc1

InChI:

InChI=1/C18H14N2O3/c21-18(13-6-7-15-16(11-13)23-10-9-22-15)20-14-5-1-3-12-4-2-8-19-17(12)14/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)=106.95 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -4.19301	SlogP: 3.2583	Reactive groups: 0

Topological Properties
Globularity: 0.0158313	Sterimol/B1: 2.44128	Sterimol/B2: 2.5486	Sterimol/B3: 3.57721
Sterimol/B4: 7.3677	Sterimol/L: 17.0628

Surface and Volume Properties
Accessible surface: 531.009	Positive charged surface: 346.773	Negative charged surface: 178.739	Volume: 283.125
Hydrophobic surface: 462.789	Hydrophilic surface: 68.22

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.