MMsINC Database Search


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MMsINC code: MMs02217184

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O=C\1N(NC(=O)/C/1=C(/CC(=O)c1ccccc1)\C)c1ccccc1

InChI:

InChI=1/C19H16N2O3/c1-13(12-16(22)14-8-4-2-5-9-14)17-18(23)20-21(19(17)24)15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,20,23)/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0336 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -4.74129	SlogP: 2.6539	Reactive groups: 0

Topological Properties
Globularity: 0.0508094	Sterimol/B1: 2.0078	Sterimol/B2: 3.11227	Sterimol/B3: 4.22973
Sterimol/B4: 6.95617	Sterimol/L: 18.3642

Surface and Volume Properties
Accessible surface: 560.72	Positive charged surface: 306.376	Negative charged surface: 254.345	Volume: 303.625
Hydrophobic surface: 452.931	Hydrophilic surface: 107.789

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.