MMsINC Database Search


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MMsINC code: MMs01730349

Type: Neutral
Formula: C₁₆H₂₂N₄

SMILES:

n1c(cc(nc1NCc1ccccc1)N(CC)CC)C

InChI:

InChI=1/C16H22N4/c1-4-20(5-2)15-11-13(3)18-16(19-15)17-12-14-9-7-6-8-10-14/h6-11H,4-5,12H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.27557 kcal/mol

Physical Properties
Molecular Weight: 270.38 g/mol	logS: -3.66032	SlogP: 3.50972	Reactive groups: 0

Topological Properties
Globularity: 0.074955	Sterimol/B1: 2.66127	Sterimol/B2: 4.73613	Sterimol/B3: 5.5404
Sterimol/B4: 5.75922	Sterimol/L: 16.3412

Surface and Volume Properties
Accessible surface: 567.273	Positive charged surface: 396.013	Negative charged surface: 171.26	Volume: 290
Hydrophobic surface: 464.627	Hydrophilic surface: 102.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.