MMsINC Database Search


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

MMsINC code: MMs03723326

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(CCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1)CCO

InChI:

InChI=1/C22H22N4O2/c27-12-14-28-13-11-23-21-20-19(17-7-3-1-4-8-17)15-26(22(20)25-16-24-21)18-9-5-2-6-10-18/h1-10,15-16,27H,11-14H2,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.511 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.00677	SlogP: 3.5083	Reactive groups: 0

Topological Properties
Globularity: 0.0800275	Sterimol/B1: 2.47991	Sterimol/B2: 2.98173	Sterimol/B3: 5.47476
Sterimol/B4: 9.09123	Sterimol/L: 17.8177

Surface and Volume Properties
Accessible surface: 641.725	Positive charged surface: 433.905	Negative charged surface: 203.198	Volume: 368.125
Hydrophobic surface: 515.14	Hydrophilic surface: 126.585

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.