MMsINC Database Search


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MMsINC code: MMs00369314

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)Nc1ccccc1O)cccc2

InChI:

InChI=1/C19H16N2O4/c1-2-11-21-14-9-5-3-7-12(14)17(23)16(19(21)25)18(24)20-13-8-4-6-10-15(13)22/h2-10,22-23H,1,11H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3223 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -3.92358	SlogP: 2.8326	Reactive groups: 0

Topological Properties
Globularity: 0.0274139	Sterimol/B1: 2.097	Sterimol/B2: 2.3624	Sterimol/B3: 3.45485
Sterimol/B4: 9.37397	Sterimol/L: 15.8913

Surface and Volume Properties
Accessible surface: 559.608	Positive charged surface: 320.456	Negative charged surface: 239.152	Volume: 309.125
Hydrophobic surface: 380.75	Hydrophilic surface: 178.858

Pharmacophoric Properties
Hydrogen bond donors: 3	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.