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MMsINC code: MMs01064667

Type: Neutral
Formula: C₁₆H₂₄N₆O₂

SMILES:

O=C1N(C=Nc2n3CCCCCc3nc12)CC(=O)NCCN(C)C

InChI:

InChI=1/C16H24N6O2/c1-20(2)9-7-17-13(23)10-21-11-18-15-14(16(21)24)19-12-6-4-3-5-8-22(12)15/h11H,3-10H2,1-2H3,(H,17,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.033 kcal/mol

Physical Properties
Molecular Weight: 332.408 g/mol	logS: -1.63561	SlogP: 0.66927	Reactive groups: 0

Topological Properties
Globularity: 0.0415031	Sterimol/B1: 2.07832	Sterimol/B2: 3.65979	Sterimol/B3: 4.41001
Sterimol/B4: 6.10985	Sterimol/L: 19.6552

Surface and Volume Properties
Accessible surface: 602.876	Positive charged surface: 488.901	Negative charged surface: 113.975	Volume: 318.75
Hydrophobic surface: 468.108	Hydrophilic surface: 134.768

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01064668
CHEMDIV-ZINC06936059