MMsINC Database Search


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

MMsINC code: MMs01862766

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

o1c2c(ncnc2N(CCO)CCO)c2cc3CCCCc3nc12

InChI:

InChI=1/C17H20N4O3/c22-7-5-21(6-8-23)16-15-14(18-10-19-16)12-9-11-3-1-2-4-13(11)20-17(12)24-15/h9-10,22-23H,1-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.726 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -3.97731	SlogP: 1.44074	Reactive groups: 0

Topological Properties
Globularity: 0.0689725	Sterimol/B1: 3.7796	Sterimol/B2: 4.06608	Sterimol/B3: 4.41635
Sterimol/B4: 5.5917	Sterimol/L: 16.6531

Surface and Volume Properties
Accessible surface: 555.479	Positive charged surface: 443.507	Negative charged surface: 106.552	Volume: 301.875
Hydrophobic surface: 364.183	Hydrophilic surface: 191.296

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.