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MMsINC code: MMs01534169

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O=C1N(Cc2ccccc2)C2(N(c3c1cccc3)C(=O)CC2)C(O)=O

InChI:

InChI=1/C19H16N2O4/c22-16-10-11-19(18(24)25)20(12-13-6-2-1-3-7-13)17(23)14-8-4-5-9-15(14)21(16)19/h1-9H,10-12H2,(H,24,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.488 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -3.72219	SlogP: 2.5167	Reactive groups: 0

Topological Properties
Globularity: 0.156945	Sterimol/B1: 3.34492	Sterimol/B2: 4.28668	Sterimol/B3: 4.76636
Sterimol/B4: 6.65534	Sterimol/L: 13.5756

Surface and Volume Properties
Accessible surface: 510.89	Positive charged surface: 294.317	Negative charged surface: 216.573	Volume: 305.375
Hydrophobic surface: 391.348	Hydrophilic surface: 119.542

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01534170
ENAMINE-ZINC04206375