MMsINC Database Search


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MMsINC code: MMs00295317

Type: Tautomer
Formula: C₂₂H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)\C=C(/C(=O)c1ccccc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H16N2O2/c25-17-12-10-15(11-13-17)14-18(21(26)16-6-2-1-3-7-16)22-23-19-8-4-5-9-20(19)24-22/h1-14,25H,(H,23,24)/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.992 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -5.63057	SlogP: 4.692	Reactive groups: 1

Topological Properties
Globularity: 0.144178	Sterimol/B1: 2.87268	Sterimol/B2: 5.365	Sterimol/B3: 5.37943
Sterimol/B4: 6.94733	Sterimol/L: 15.4387

Surface and Volume Properties
Accessible surface: 584.908	Positive charged surface: 312.918	Negative charged surface: 271.99	Volume: 329.25
Hydrophobic surface: 475.461	Hydrophilic surface: 109.447

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs00295316
ASINEX-ZINC03998285