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MMsINC code: MMs02873589

Type: Neutral
Formula: C₁₆H₂₄N₄O₂

SMILES:

O=C1NNC(=O)c2c1c(N(CCCCCCN)CC)ccc2

InChI:

InChI=1/C16H24N4O2/c1-2-20(11-6-4-3-5-10-17)13-9-7-8-12-14(13)16(22)19-18-15(12)21/h7-9H,2-6,10-11,17H2,1H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.585 kcal/mol

Physical Properties
Molecular Weight: 304.394 g/mol	logS: -2.69096	SlogP: 1.4202	Reactive groups: 0

Topological Properties
Globularity: 0.10755	Sterimol/B1: 2.24095	Sterimol/B2: 2.85287	Sterimol/B3: 6.02399
Sterimol/B4: 6.4039	Sterimol/L: 17.7938

Surface and Volume Properties
Accessible surface: 573.035	Positive charged surface: 424.623	Negative charged surface: 148.412	Volume: 302.625
Hydrophobic surface: 339.811	Hydrophilic surface: 233.224

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02873590
PUBCHEM-ZINC02117607