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MMsINC code: MMs01971858

Type: Neutral
Formula: C₁₆H₂₀N₄O₂

SMILES:

O=C(Nc1c2c(nccc2)ccc1)C(=O)NCCCN(C)C

InChI:

InChI=1/C16H20N4O2/c1-20(2)11-5-10-18-15(21)16(22)19-14-8-3-7-13-12(14)6-4-9-17-13/h3-4,6-9H,5,10-11H2,1-2H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.146 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -2.44774	SlogP: 1.2412	Reactive groups: 0

Topological Properties
Globularity: 0.027412	Sterimol/B1: 2.02189	Sterimol/B2: 4.48593	Sterimol/B3: 4.57078
Sterimol/B4: 5.43448	Sterimol/L: 19.0923

Surface and Volume Properties
Accessible surface: 573.942	Positive charged surface: 424.76	Negative charged surface: 143.716	Volume: 293.75
Hydrophobic surface: 456.86	Hydrophilic surface: 117.082

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

MMs01971859
IBS-ZINC06764458