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MMsINC code: MMs03076087

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(CCCCOc1ccc(cc1)C(N)=N)c1ccc(cc1)C(N)=N

InChI:

InChI=1/C18H22N4O2/c19-17(20)13-3-7-15(8-4-13)23-11-1-2-12-24-16-9-5-14(6-10-16)18(21)22/h3-10H,1-2,11-12H2,(H3,19,20)(H3,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7701 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -4.58928	SlogP: 2.49274	Reactive groups: 0

Topological Properties
Globularity: 0.00394033	Sterimol/B1: 2.3742	Sterimol/B2: 2.37665	Sterimol/B3: 2.84611
Sterimol/B4: 5.76578	Sterimol/L: 22.2011

Surface and Volume Properties
Accessible surface: 622.891	Positive charged surface: 394.012	Negative charged surface: 228.879	Volume: 323.25
Hydrophobic surface: 387.792	Hydrophilic surface: 235.099

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03076088
PUBCHEM-ZINC03785147