MMsINC Database Search


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MMsINC code: MMs00348622

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

Oc1ccc(NC(=O)/C(/NC(=O)C)=C\c2ccccc2)cc1

InChI:

InChI=1/C17H16N2O3/c1-12(20)18-16(11-13-5-3-2-4-6-13)17(22)19-14-7-9-15(21)10-8-14/h2-11,21H,1H3,(H,18,20)(H,19,22)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.18 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.74422	SlogP: 2.5079	Reactive groups: 0

Topological Properties
Globularity: 0.0184986	Sterimol/B1: 2.26449	Sterimol/B2: 2.43639	Sterimol/B3: 3.37933
Sterimol/B4: 7.91496	Sterimol/L: 17.1186

Surface and Volume Properties
Accessible surface: 538.345	Positive charged surface: 294.421	Negative charged surface: 243.924	Volume: 285.875
Hydrophobic surface: 420.353	Hydrophilic surface: 117.992

Pharmacophoric Properties
Hydrogen bond donors: 3	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.