MMsINC Database Search


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MMsINC code: MMs01773567

Type: Neutral
Formula: C₁₉H₁₉N₃

SMILES:

n1c2c(nc3n(c4c(c13)cccc4)CCCCC)cccc2

InChI:

InChI=1/C19H19N3/c1-2-3-8-13-22-17-12-7-4-9-14(17)18-19(22)21-16-11-6-5-10-15(16)20-18/h4-7,9-12H,2-3,8,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2001 kcal/mol

Physical Properties
Molecular Weight: 289.382 g/mol	logS: -5.95251	SlogP: 5.1943	Reactive groups: 0

Topological Properties
Globularity: 0.0448853	Sterimol/B1: 2.58022	Sterimol/B2: 3.58716	Sterimol/B3: 3.78539
Sterimol/B4: 9.2135	Sterimol/L: 15.3893

Surface and Volume Properties
Accessible surface: 557.632	Positive charged surface: 358.061	Negative charged surface: 194.132	Volume: 298.375
Hydrophobic surface: 495.826	Hydrophilic surface: 61.806

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.