MMsINC Database Search


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MMsINC code: MMs02688062

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)\C=C\c2ncccc2)cc1)CC

InChI:

InChI=1/C17H16N2O3/c1-2-22-17(21)13-6-8-15(9-7-13)19-16(20)11-10-14-5-3-4-12-18-14/h3-12H,2H2,1H3,(H,19,20)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7462 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.46441	SlogP: 2.9102	Reactive groups: 0

Topological Properties
Globularity: 0.00961695	Sterimol/B1: 2.49362	Sterimol/B2: 3.14915	Sterimol/B3: 3.20384
Sterimol/B4: 4.50934	Sterimol/L: 21.0799

Surface and Volume Properties
Accessible surface: 583.685	Positive charged surface: 360.547	Negative charged surface: 223.138	Volume: 289.875
Hydrophobic surface: 461.618	Hydrophilic surface: 122.067

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.