MMsINC Database Search


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MMsINC code: MMs00633715

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O1c2c(C=C(c3[nH]c4cc(ccc4n3)C)C1=O)cccc2OCC

InChI:

InChI=1/C19H16N2O3/c1-3-23-16-6-4-5-12-10-13(19(22)24-17(12)16)18-20-14-8-7-11(2)9-15(14)21-18/h4-10H,3H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4163 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -5.65152	SlogP: 3.72962	Reactive groups: 0

Topological Properties
Globularity: 0.00676394	Sterimol/B1: 2.09514	Sterimol/B2: 2.43949	Sterimol/B3: 2.76168
Sterimol/B4: 7.49508	Sterimol/L: 18.8424

Surface and Volume Properties
Accessible surface: 580.413	Positive charged surface: 353.172	Negative charged surface: 227.241	Volume: 302.375
Hydrophobic surface: 466.419	Hydrophilic surface: 113.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.