MMsINC Database Search


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MMsINC code: MMs01984600

Type: Tautomer
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)=115.141 kcal/mol

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

Topological Properties
Globularity: 0.103028	Sterimol/B1: 2.26908	Sterimol/B2: 4.91777	Sterimol/B3: 6.24679
Sterimol/B4: 6.64675	Sterimol/L: 16.0815

Surface and Volume Properties
Accessible surface: 598.7	Positive charged surface: 353.766	Negative charged surface: 244.933	Volume: 347.75
Hydrophobic surface: 495.655	Hydrophilic surface: 103.045

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

search links for this molecule:

Parent related molecule:

MMs01984599
IFLAB-ZINC01462994