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MMsINC code: MMs02287921

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

O=C(NC1CCCCC1)Cn1nnc(c1)-c1ccccc1

InChI:

InChI=1/C16H20N4O/c21-16(17-14-9-5-2-6-10-14)12-20-11-15(18-19-20)13-7-3-1-4-8-13/h1,3-4,7-8,11,14H,2,5-6,9-10,12H2,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6727 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -3.27408	SlogP: 2.6604	Reactive groups: 0

Topological Properties
Globularity: 0.0378633	Sterimol/B1: 2.81608	Sterimol/B2: 3.69659	Sterimol/B3: 3.83667
Sterimol/B4: 4.68972	Sterimol/L: 18.4306

Surface and Volume Properties
Accessible surface: 558.809	Positive charged surface: 356.791	Negative charged surface: 202.018	Volume: 284.5
Hydrophobic surface: 464.959	Hydrophilic surface: 93.85

Pharmacophoric Properties
Hydrogen bond donors: 1	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.