MMsINC Database Search


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

MMsINC code: MMs02085559

Type: Neutral
Formula: C₁₇H₂₆N₆O₂

SMILES:

O(C)c1cc(Nc2nc(nc(n2)NC(C)C)NC(C)C)ccc1OC

InChI:

InChI=1/C17H26N6O2/c1-10(2)18-15-21-16(19-11(3)4)23-17(22-15)20-12-7-8-13(24-5)14(9-12)25-6/h7-11H,1-6H3,(H3,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.42014 kcal/mol

Physical Properties
Molecular Weight: 346.435 g/mol	logS: -4.87826	SlogP: 3.273	Reactive groups: 0

Topological Properties
Globularity: 0.0890036	Sterimol/B1: 2.75979	Sterimol/B2: 5.16814	Sterimol/B3: 5.70861
Sterimol/B4: 7.47665	Sterimol/L: 16.9592

Surface and Volume Properties
Accessible surface: 647.792	Positive charged surface: 510.605	Negative charged surface: 137.187	Volume: 345.625
Hydrophobic surface: 445.398	Hydrophilic surface: 202.394

Pharmacophoric Properties
Hydrogen bond donors: 3	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.