MMsINC Database Search


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MMsINC code: MMs02636748

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O\1c2c(C=C(C(=O)N)/C/1=N\c1ccc(cc1)C(=O)C)cc(OC)cc2

InChI:

InChI=1/C19H16N2O4/c1-11(22)12-3-5-14(6-4-12)21-19-16(18(20)23)10-13-9-15(24-2)7-8-17(13)25-19/h3-10H,1-2H3,(H2,20,23)/b21-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.402 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -5.34043	SlogP: 2.8891	Reactive groups: 0

Topological Properties
Globularity: 0.0473834	Sterimol/B1: 3.14757	Sterimol/B2: 3.67431	Sterimol/B3: 4.06156
Sterimol/B4: 4.46966	Sterimol/L: 18.531

Surface and Volume Properties
Accessible surface: 556.335	Positive charged surface: 353.851	Negative charged surface: 202.485	Volume: 308.125
Hydrophobic surface: 404.427	Hydrophilic surface: 151.908

Pharmacophoric Properties
Hydrogen bond donors: 1	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.