MMsINC Database Search


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MMsINC code: MMs00655365

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O=C1CN(C(=O)C1C(=O)Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C17H14N2O3/c20-14-11-19(13-9-5-2-6-10-13)17(22)15(14)16(21)18-12-7-3-1-4-8-12/h1-10,15H,11H2,(H,18,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8282 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -3.71408	SlogP: 1.8572	Reactive groups: 0

Topological Properties
Globularity: 0.0714018	Sterimol/B1: 2.74268	Sterimol/B2: 2.83783	Sterimol/B3: 4.31651
Sterimol/B4: 6.08938	Sterimol/L: 16.6325

Surface and Volume Properties
Accessible surface: 522.793	Positive charged surface: 285.861	Negative charged surface: 236.933	Volume: 274.375
Hydrophobic surface: 418.637	Hydrophilic surface: 104.156

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00655369 CHEMBRIDGE-ZINC01058243	MMs00655367 CHEMBRIDGE-ZINC01058243	MMs00655368 CHEMBRIDGE-ZINC01058243
MMs00655366 CHEMBRIDGE-ZINC01058243