MMsINC Database Search


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MMsINC code: MMs00420360

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

o1cccc1C(=O)N\C(=C/c1ccccc1)\C(=O)NCC=C

InChI:

InChI=1/C17H16N2O3/c1-2-10-18-16(20)14(12-13-7-4-3-5-8-13)19-17(21)15-9-6-11-22-15/h2-9,11-12H,1,10H2,(H,18,20)(H,19,21)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6631 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.29065	SlogP: 2.3527	Reactive groups: 0

Topological Properties
Globularity: 0.0741603	Sterimol/B1: 2.097	Sterimol/B2: 2.80648	Sterimol/B3: 3.68362
Sterimol/B4: 9.17758	Sterimol/L: 15.8969

Surface and Volume Properties
Accessible surface: 563.83	Positive charged surface: 316.779	Negative charged surface: 247.051	Volume: 289.625
Hydrophobic surface: 441.337	Hydrophilic surface: 122.493

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.