MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00354507

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O(CCCC)c1ccc(cc1)\C=N\Nc1nc(nc(c1)-c1ccccc1)C

InChI:

InChI=1/C22H24N4O/c1-3-4-14-27-20-12-10-18(11-13-20)16-23-26-22-15-21(24-17(2)25-22)19-8-6-5-7-9-19/h5-13,15-16H,3-4,14H2,1-2H3,(H,24,25,26)/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0692 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -5.70308	SlogP: 5.07692	Reactive groups: 0

Topological Properties
Globularity: 0.00413334	Sterimol/B1: 2.3748	Sterimol/B2: 2.51593	Sterimol/B3: 3.81163
Sterimol/B4: 7.1846	Sterimol/L: 23.5331

Surface and Volume Properties
Accessible surface: 717.095	Positive charged surface: 460.282	Negative charged surface: 251.13	Volume: 371.25
Hydrophobic surface: 602.396	Hydrophilic surface: 114.699

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.