MMsINC Database Search


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

MMsINC code: MMs02614343

Type: Neutral
Formula: C₁₇H₂₀N₆O₂

SMILES:

OCCn1ncc(c1)-c1ncc(cc1)C(=O)NCCCn1ccnc1

InChI:

InChI=1/C17H20N6O2/c24-9-8-23-12-15(11-21-23)16-3-2-14(10-20-16)17(25)19-4-1-6-22-7-5-18-13-22/h2-3,5,7,10-13,24H,1,4,6,8-9H2,(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.381 kcal/mol

Physical Properties
Molecular Weight: 340.387 g/mol	logS: -1.2899	SlogP: 1.4868	Reactive groups: 0

Topological Properties
Globularity: 0.0197054	Sterimol/B1: 2.51745	Sterimol/B2: 3.53006	Sterimol/B3: 3.6679
Sterimol/B4: 7.47836	Sterimol/L: 20.8981

Surface and Volume Properties
Accessible surface: 632.886	Positive charged surface: 474.965	Negative charged surface: 157.921	Volume: 327.5
Hydrophobic surface: 457.245	Hydrophilic surface: 175.641

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.