MMsINC Database Search


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

MMsINC code: MMs02614182

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O(CCNc1nc(nc(c1)-c1cc(cnc1)-c1ccc(cc1)C)C)C

InChI:

InChI=1/C20H22N4O/c1-14-4-6-16(7-5-14)17-10-18(13-21-12-17)19-11-20(22-8-9-25-3)24-15(2)23-19/h4-7,10-13H,8-9H2,1-3H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3818 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.56773	SlogP: 3.88074	Reactive groups: 0

Topological Properties
Globularity: 0.0106002	Sterimol/B1: 2.93045	Sterimol/B2: 3.09103	Sterimol/B3: 5.14858
Sterimol/B4: 5.63762	Sterimol/L: 20.5919

Surface and Volume Properties
Accessible surface: 646.507	Positive charged surface: 449.523	Negative charged surface: 181.053	Volume: 339.5
Hydrophobic surface: 557.935	Hydrophilic surface: 88.572

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.