MMsINC Database Search


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MMsINC code: MMs02658398

Type: Neutral
Formula: C₁₆H₂₂N₆O

SMILES:

O(C)c1nc(nc(n1)NCc1cccnc1)NC1CCCCC1

InChI:

InChI=1/C16H22N6O/c1-23-16-21-14(18-11-12-6-5-9-17-10-12)20-15(22-16)19-13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3,(H2,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-38.2583 kcal/mol

Physical Properties
Molecular Weight: 314.393 g/mol	logS: -3.87962	SlogP: 2.8983	Reactive groups: 0

Topological Properties
Globularity: 0.051821	Sterimol/B1: 2.53511	Sterimol/B2: 3.44907	Sterimol/B3: 3.82597
Sterimol/B4: 8.01917	Sterimol/L: 18.441

Surface and Volume Properties
Accessible surface: 603.028	Positive charged surface: 481.738	Negative charged surface: 121.29	Volume: 309.375
Hydrophobic surface: 479.605	Hydrophilic surface: 123.423

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.