MMsINC Database Search


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MMsINC code: MMs00897172

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O=C(C(=O)Nc1cc(ccc1)C)c1ccccc1NC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.684 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.36959	SlogP: 2.77482	Reactive groups: 0

Topological Properties
Globularity: 0.018505	Sterimol/B1: 2.21327	Sterimol/B2: 3.37129	Sterimol/B3: 3.52763
Sterimol/B4: 7.11218	Sterimol/L: 16.1223

Surface and Volume Properties
Accessible surface: 546.465	Positive charged surface: 315.044	Negative charged surface: 231.42	Volume: 283.5
Hydrophobic surface: 442.918	Hydrophilic surface: 103.547

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.