MMsINC Database Search


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MMsINC code: MMs02375654

Type: Neutral
Formula: C₁₆H₁₉N₅

SMILES:

n1cnc2n(cnc2c1N(CCCC)c1ccccc1)C

InChI:

InChI=1/C16H19N5/c1-3-4-10-21(13-8-6-5-7-9-13)16-14-15(17-11-18-16)20(2)12-19-14/h5-9,11-12H,3-4,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9248 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -4.47268	SlogP: 3.6607	Reactive groups: 0

Topological Properties
Globularity: 0.143307	Sterimol/B1: 2.1957	Sterimol/B2: 4.48934	Sterimol/B3: 4.51833
Sterimol/B4: 9.69099	Sterimol/L: 13.8689

Surface and Volume Properties
Accessible surface: 545.823	Positive charged surface: 406.526	Negative charged surface: 139.297	Volume: 287.875
Hydrophobic surface: 456.21	Hydrophilic surface: 89.613

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.