MMsINC Database Search


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MMsINC code: MMs00848541

Type: Neutral
Formula: C₁₉H₁₆N₂O₃

SMILES:

O=C1N=C(N(C(C)=C1c1ccccc1)c1ccc(cc1)C(O)=O)C

InChI:

InChI=1/C19H16N2O3/c1-12-17(14-6-4-3-5-7-14)18(22)20-13(2)21(12)16-10-8-15(9-11-16)19(23)24/h3-11H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.78 kcal/mol

Physical Properties
Molecular Weight: 320.348 g/mol	logS: -4.44488	SlogP: 3.581	Reactive groups: 0

Topological Properties
Globularity: 0.0935283	Sterimol/B1: 2.62209	Sterimol/B2: 3.66464	Sterimol/B3: 3.76632
Sterimol/B4: 6.90115	Sterimol/L: 16.2004

Surface and Volume Properties
Accessible surface: 543.09	Positive charged surface: 306.703	Negative charged surface: 236.387	Volume: 304.875
Hydrophobic surface: 385.157	Hydrophilic surface: 157.933

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

MMs00848542
CHEMDIV-ZINC00267426