MMsINC Database Search


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MMsINC code: MMs01675146

Type: Neutral
Formula: C₂₄H₂₀N₄O₂

SMILES:

O1CCOc2c1cc(cc2)-c1nn(cc1\C=N\Nc1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H20N4O2/c1-3-7-20(8-4-1)26-25-16-19-17-28(21-9-5-2-6-10-21)27-24(19)18-11-12-22-23(15-18)30-14-13-29-22/h1-12,15-17,26H,13-14H2/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.215 kcal/mol

Physical Properties
Molecular Weight: 396.45 g/mol	logS: -5.8056	SlogP: 4.7565	Reactive groups: 0

Topological Properties
Globularity: 0.0186654	Sterimol/B1: 2.54488	Sterimol/B2: 3.54398	Sterimol/B3: 3.59002
Sterimol/B4: 11.9972	Sterimol/L: 18.4853

Surface and Volume Properties
Accessible surface: 706.374	Positive charged surface: 418.465	Negative charged surface: 287.908	Volume: 384.375
Hydrophobic surface: 618.275	Hydrophilic surface: 88.099

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.