MMsINC Database Search


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MMsINC code: MMs03225264

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

O=C(\C=C\c1ccc(cc1)\C=C\C(=O)c1cccnc1)c1cccnc1

InChI:

InChI=1/C22H16N2O2/c25-21(19-3-1-13-23-15-19)11-9-17-5-7-18(8-6-17)10-12-22(26)20-4-2-14-24-16-20/h1-16H/b11-9+,12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.472 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -4.02586	SlogP: 4.2688	Reactive groups: 1

Topological Properties
Globularity: 3.18175e-07	Sterimol/B1: 2.09808	Sterimol/B2: 2.10458	Sterimol/B3: 3.60338
Sterimol/B4: 7.3226	Sterimol/L: 20.6779

Surface and Volume Properties
Accessible surface: 627.728	Positive charged surface: 356.581	Negative charged surface: 271.147	Volume: 335.25
Hydrophobic surface: 525.983	Hydrophilic surface: 101.745

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.