MMsINC Database Search


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

MMsINC code: MMs00748657

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C(=O)c1c2nc3c(nc2n(Cc2ccccc2)c1N)cccc3)CCCC

InChI:

InChI=1/C22H22N4O2/c1-2-3-13-28-22(27)18-19-21(25-17-12-8-7-11-16(17)24-19)26(20(18)23)14-15-9-5-4-6-10-15/h4-12H,2-3,13-14,23H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.513 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -5.77238	SlogP: 4.4383	Reactive groups: 0

Topological Properties
Globularity: 0.131018	Sterimol/B1: 2.92071	Sterimol/B2: 5.87577	Sterimol/B3: 6.65594
Sterimol/B4: 7.74053	Sterimol/L: 16.0944

Surface and Volume Properties
Accessible surface: 670.203	Positive charged surface: 420.876	Negative charged surface: 249.327	Volume: 367
Hydrophobic surface: 528.125	Hydrophilic surface: 142.078

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:

Ions/Tautomers related molecules: no related molecules available.