MMsINC Database Search


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MMsINC code: MMs00085267

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O(C)c1ccc(N2C(=O)C(CC2=O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C19H16N2O3/c1-24-13-8-6-12(7-9-13)21-18(22)10-15(19(21)23)16-11-20-17-5-3-2-4-14(16)17/h2-9,11,15,20H,10H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8684 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -3.94326	SlogP: 3.2236	Reactive groups: 0

Topological Properties
Globularity: 0.0570839	Sterimol/B1: 2.68142	Sterimol/B2: 3.96707	Sterimol/B3: 4.45801
Sterimol/B4: 4.96001	Sterimol/L: 18.4258

Surface and Volume Properties
Accessible surface: 557.292	Positive charged surface: 325.573	Negative charged surface: 226.873	Volume: 300.375
Hydrophobic surface: 437.164	Hydrophilic surface: 120.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.