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MMsINC code: MMs03266205

Type: Neutral
Formula: C₁₈H₂₂N₆O₂

SMILES:

O(CCN1CCN(CC1)c1ncnc2[nH]cnc12)c1ccccc1OC

InChI:

InChI=1/C18H22N6O2/c1-25-14-4-2-3-5-15(14)26-11-10-23-6-8-24(9-7-23)18-16-17(20-12-19-16)21-13-22-18/h2-5,12-13H,6-11H2,1H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.72 kcal/mol

Physical Properties
Molecular Weight: 354.414 g/mol	logS: -3.65244	SlogP: 1.5625	Reactive groups: 0

Topological Properties
Globularity: 0.16442	Sterimol/B1: 2.1188	Sterimol/B2: 3.92601	Sterimol/B3: 5.88188
Sterimol/B4: 7.7482	Sterimol/L: 16.3157

Surface and Volume Properties
Accessible surface: 626.799	Positive charged surface: 521.034	Negative charged surface: 105.765	Volume: 335.375
Hydrophobic surface: 500.196	Hydrophilic surface: 126.603

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

MMs03266206
PUBCHEM-ZINC05424868