MMsINC Database Search


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MMsINC code: MMs02049741

Type: Neutral
Formula: C₁₇H₂₂N₆O

SMILES:

OCCN(CC)c1nc(NCc2ccccc2)c2c(n1)n(nc2)C

InChI:

InChI=1/C17H22N6O/c1-3-23(9-10-24)17-20-15(14-12-19-22(2)16(14)21-17)18-11-13-7-5-4-6-8-13/h4-8,12,24H,3,9-11H2,1-2H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7409 kcal/mol

Physical Properties
Molecular Weight: 326.404 g/mol	logS: -3.75841	SlogP: 2.4196	Reactive groups: 0

Topological Properties
Globularity: 0.0975817	Sterimol/B1: 2.35016	Sterimol/B2: 4.53344	Sterimol/B3: 5.4938
Sterimol/B4: 7.5682	Sterimol/L: 16.2027

Surface and Volume Properties
Accessible surface: 602.555	Positive charged surface: 460.132	Negative charged surface: 136.67	Volume: 326.75
Hydrophobic surface: 482.235	Hydrophilic surface: 120.32

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.