MMsINC Database Search


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MMsINC code: MMs00629577

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O=C1N(C(=O)c2c1cccc2)c1cc(C)c(NC(=O)C)cc1

InChI:

InChI=1/C17H14N2O3/c1-10-9-12(7-8-15(10)18-11(2)20)19-16(21)13-5-3-4-6-14(13)17(19)22/h3-9H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2579 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -4.12851	SlogP: 2.75402	Reactive groups: 0

Topological Properties
Globularity: 0.00708191	Sterimol/B1: 2.20327	Sterimol/B2: 2.49988	Sterimol/B3: 2.52774
Sterimol/B4: 6.66931	Sterimol/L: 16.7816

Surface and Volume Properties
Accessible surface: 515.372	Positive charged surface: 286.311	Negative charged surface: 229.061	Volume: 274.25
Hydrophobic surface: 405.096	Hydrophilic surface: 110.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.