MMsINC Database Search


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MMsINC code: MMs01984599

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

o1c-2c(\C(=C/Nc3ncccc3)\C(=O)c3c-2cccc3)c(C(OCC)=O)c1C

InChI:

InChI=1/C22H18N2O4/c1-3-27-22(26)18-13(2)28-21-15-9-5-4-8-14(15)20(25)16(19(18)21)12-24-17-10-6-7-11-23-17/h4-12H,3H2,1-2H3,(H,23,24)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.458 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -5.75443	SlogP: 4.47602	Reactive groups: 1

Topological Properties
Globularity: 0.0410459	Sterimol/B1: 2.08349	Sterimol/B2: 3.3301	Sterimol/B3: 4.84333
Sterimol/B4: 9.47284	Sterimol/L: 15.824

Surface and Volume Properties
Accessible surface: 622.015	Positive charged surface: 356.521	Negative charged surface: 265.494	Volume: 351.625
Hydrophobic surface: 496.78	Hydrophilic surface: 125.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01984600
IFLAB-ZINC01462994