MMsINC Database Search


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MMsINC code: MMs00551940

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C(C)c1ccc(NC(=O)c2ccc(NC(=O)C=C)cc2)cc1

InChI:

InChI=1/C18H16N2O3/c1-3-17(22)19-15-10-6-14(7-11-15)18(23)20-16-8-4-13(5-9-16)12(2)21/h3-11H,1H2,2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7112 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.36546	SlogP: 3.266	Reactive groups: 0

Topological Properties
Globularity: 0.0161174	Sterimol/B1: 2.52683	Sterimol/B2: 3.27434	Sterimol/B3: 3.45228
Sterimol/B4: 4.09815	Sterimol/L: 21.1096

Surface and Volume Properties
Accessible surface: 570.811	Positive charged surface: 305.211	Negative charged surface: 265.6	Volume: 294.25
Hydrophobic surface: 405.726	Hydrophilic surface: 165.085

Pharmacophoric Properties
Hydrogen bond donors: 2	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.