MMsINC Database Search


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MMsINC code: MMs00734699

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

Oc1ccc(NC2CC(=O)N(C2=O)c2ccccc2)cc1

InChI:

InChI=1/C16H14N2O3/c19-13-8-6-11(7-9-13)17-14-10-15(20)18(16(14)21)12-4-2-1-3-5-12/h1-9,14,17,19H,10H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8277 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -3.1279	SlogP: 2.1362	Reactive groups: 0

Topological Properties
Globularity: 0.105802	Sterimol/B1: 2.4984	Sterimol/B2: 3.27838	Sterimol/B3: 4.08022
Sterimol/B4: 6.10786	Sterimol/L: 15.4537

Surface and Volume Properties
Accessible surface: 511.705	Positive charged surface: 286.148	Negative charged surface: 225.557	Volume: 261.5
Hydrophobic surface: 378.673	Hydrophilic surface: 133.032

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.