MMsINC Database Search


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

MMsINC code: MMs02293477

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

O(C)c1ccc(OC)cc1CC1Cc2c(nc(nc2N)N)CC1

InChI:

InChI=1/C17H22N4O2/c1-22-12-4-6-15(23-2)11(9-12)7-10-3-5-14-13(8-10)16(18)21-17(19)20-14/h4,6,9-10H,3,5,7-8H2,1-2H3,(H4,18,19,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1498 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -3.536	SlogP: 2.00571	Reactive groups: 0

Topological Properties
Globularity: 0.123832	Sterimol/B1: 2.49399	Sterimol/B2: 3.9202	Sterimol/B3: 4.0627
Sterimol/B4: 8.799	Sterimol/L: 15.0917

Surface and Volume Properties
Accessible surface: 565.191	Positive charged surface: 450.105	Negative charged surface: 115.085	Volume: 304.25
Hydrophobic surface: 385.763	Hydrophilic surface: 179.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.