MMsINC Database Search


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MMsINC code: MMs00848544

Type: Ionized
Formula: C₁₉H₁₅N₂O₃-

SMILES:

O=C1N=C(N(C(C)=C1c1ccccc1)c1cc(ccc1)C(=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8162 kcal/mol

Physical Properties
Molecular Weight: 319.34 g/mol	logS: -4.70533	SlogP: 2.2463	Reactive groups: 0

Topological Properties
Globularity: 0.137734	Sterimol/B1: 3.38306	Sterimol/B2: 3.38729	Sterimol/B3: 5.13349
Sterimol/B4: 6.51094	Sterimol/L: 15.2766

Surface and Volume Properties
Accessible surface: 545.299	Positive charged surface: 286.622	Negative charged surface: 258.678	Volume: 306.25
Hydrophobic surface: 393.542	Hydrophilic surface: 151.757

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00848543
CHEMDIV-ZINC00267428