MMsINC Database Search


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MMsINC code: MMs00089957

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)Nc1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4517 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -4.28553	SlogP: 3.127	Reactive groups: 0

Topological Properties
Globularity: 0.0232996	Sterimol/B1: 2.09792	Sterimol/B2: 2.38799	Sterimol/B3: 3.52493
Sterimol/B4: 9.3637	Sterimol/L: 15.9816

Surface and Volume Properties
Accessible surface: 559.245	Positive charged surface: 312.078	Negative charged surface: 247.167	Volume: 304.75
Hydrophobic surface: 417.683	Hydrophilic surface: 141.562

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.